Börje Johansson

On the Reactivity Descriptors of Low-Coordinated Atoms on Foreign Solid Substrates as Models of Single-Atom Catalysts

Dobrota, Ana S.; Jovanovic, Aleksandar Z.; Johansson, Börje; Skorodumova, Natalia V. et al.

Part of Catalysts, 2026

• DOI for On the Reactivity Descriptors of Low-Coordinated Atoms on Foreign Solid Substrates as Models of Single-Atom Catalysts
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Collective contributions to the atomic Auger photoelectron coincidences on the (100), (110) and (111) facets of copper

Sinha, Swarnshikha; Kühn, Danilo; Johansson, Fredrik O. L.; Lindblad, Andreas et al.

Part of Scientific Reports, 2025

• DOI for Collective contributions to the atomic Auger photoelectron coincidences on the (100), (110) and (111) facets of copper
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First-principles theory for cerium predicts three distinct face-centered cubic phases

Soderlind, Per; Landa, Alexander; Wu, Christine; Swift, Damian et al.

Part of Scientific Reports, 2025

• DOI for First-principles theory for cerium predicts three distinct face-centered cubic phases
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Temperature dependence of (111) and (110) ceria surface energy

Kholtobina, Anastasiia S.; Forslund, Axel; Ruban, Andrei V.; Johansson, Börje et al.

Part of Physical Review B, 2023

• DOI for Temperature dependence of (111) and (110) ceria surface energy
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Theoretical analysis of electrochromism of Ni-deficient nickel oxide - from bulk to surfaces

Pasti, Igor A.; Dobrota, Ana S.; Migas, Dmitri B.; Johansson, Börje et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 7974-7985, 2023

• DOI for Theoretical analysis of electrochromism of Ni-deficient nickel oxide - from bulk to surfaces

On the Reactivity Descriptors of Low-Coordinated Atoms on Foreign Solid Substrates as Models of Single-Atom Catalysts

Dobrota, Ana S.; Jovanovic, Aleksandar Z.; Johansson, Börje; Skorodumova, Natalia V. et al.

Part of Catalysts, 2026

• DOI for On the Reactivity Descriptors of Low-Coordinated Atoms on Foreign Solid Substrates as Models of Single-Atom Catalysts
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Collective contributions to the atomic Auger photoelectron coincidences on the (100), (110) and (111) facets of copper

Sinha, Swarnshikha; Kühn, Danilo; Johansson, Fredrik O. L.; Lindblad, Andreas et al.

Part of Scientific Reports, 2025

• DOI for Collective contributions to the atomic Auger photoelectron coincidences on the (100), (110) and (111) facets of copper
• Download full text (pdf) of Collective contributions to the atomic Auger photoelectron coincidences on the (100), (110) and (111) facets of copper

First-principles theory for cerium predicts three distinct face-centered cubic phases

Soderlind, Per; Landa, Alexander; Wu, Christine; Swift, Damian et al.

Part of Scientific Reports, 2025

• DOI for First-principles theory for cerium predicts three distinct face-centered cubic phases
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Temperature dependence of (111) and (110) ceria surface energy

Kholtobina, Anastasiia S.; Forslund, Axel; Ruban, Andrei V.; Johansson, Börje et al.

Part of Physical Review B, 2023

• DOI for Temperature dependence of (111) and (110) ceria surface energy
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Theoretical analysis of electrochromism of Ni-deficient nickel oxide - from bulk to surfaces

Pasti, Igor A.; Dobrota, Ana S.; Migas, Dmitri B.; Johansson, Börje et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 7974-7985, 2023

• DOI for Theoretical analysis of electrochromism of Ni-deficient nickel oxide - from bulk to surfaces

Theoretical analysis of doped graphene as cathode catalyst in Li-O₂ and Na-O₂ batteries: the impact of the computational scheme

Novcic, Katarina A.; Dobrota, Ana S.; Petkovic, Milena; Johansson, Börje et al.

Part of Electrochimica Acta, 2020

• DOI for Theoretical analysis of doped graphene as cathode catalyst in Li-O₂ and Na-O₂ batteries: the impact of the computational scheme

Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects

Dobrota, Ana S.; Pasti, Igor A.; Mentus, Slavko; Johansson, Börje et al.

Part of Applied Surface Science, 2020

• DOI for Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects

First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys

Li, Xiaojie; Schonecker, Stephan; Li, Xiaoqing; Hao, Shengzhi et al.

Part of Physical Review Materials, 2019

• DOI for First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys

Atomically Layered and Ordered Rare-Earth i-MAX Phases: A New Class of Magnetic Quaternary Compounds

Tao, Quanzheng; Lu, Jun; Dahlqvist, Martin; Mockute, Aurelija et al.

Part of Chemistry of Materials, p. 2476-2485, 2019

• DOI for Atomically Layered and Ordered Rare-Earth i-MAX Phases: A New Class of Magnetic Quaternary Compounds

Elastic properties of 4d transition metal alloys: Values and trends

Al-Zoubi, Noura; Schonecker, Stephan; Li, Xiaoqing; Li, Wei et al.

Part of Computational materials science, p. 273-280, 2019

• DOI for Elastic properties of 4d transition metal alloys: Values and trends

Sodium storage via single epoxy group on graphene: The role of surface doping

Diklic, Natasa P.; Dobrota, Ana S.; Pasti, Igor A.; Mentus, Slavko et al.

Part of Electrochimica Acta, p. 523-528, 2019

• DOI for Sodium storage via single epoxy group on graphene: The role of surface doping

Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping: Theoretical study

Jovanovic, Aleksandar; Petkovic, Milena; Pasti, Igor A.; Johansson, Börje et al.

Part of Applied Surface Science, p. 1158-1166, 2018

• DOI for Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping: Theoretical study

Structural and electronic properties of V2O5 and their tuning by doping with 3d elements - modelling using the DFT plus U method and dispersion correction

Jovanovic, A.; Dobrota, A. S.; Rafailovic, L. D.; Mentus, S. V. et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 13934-13943, 2018

• DOI for Structural and electronic properties of V2O5 and their tuning by doping with 3d elements - modelling using the DFT plus U method and dispersion correction

The surface energy and stress of metals

Lee, J. -Y; Punkkinen, M. P. J.; Schönecker, S.; Nabi, Z. et al.

Part of Surface Science, p. 51-68, 2018

• DOI for The surface energy and stress of metals

Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support

Pasti, Igor A.; Johansson, Börje; Skorodumova, Natalia V.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 6337-6346, 2018

• DOI for Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support

Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals

Pasti, Igor A.; Jovanovic, Aleksandar; Dobrota, Ana S.; Mentus, Slavko V. et al.

Part of Applied Surface Science, p. 433-440, 2018

• DOI for Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

Pasti, Igor A.; Jovanovic, Aleksandar; Dobrota, Ana S.; Mentus, Slavko V. et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 858-865, 2018

• DOI for Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

Physical mechanism of delta-delta '-epsilon phase stability in plutonium

Li, Chun-Mei; Johansson, Börje; Vitos, Levente

Part of Scientific Reports, 2017

• DOI for Physical mechanism of delta-delta '-epsilon phase stability in plutonium
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Functionalized graphene for sodium battery applications: the DFT insights

Dobrota, Ana S.; Pasti, Igor A.; Mentus, Slavko V.; Johansson, Börje et al.

Part of Electrochimica Acta, p. 185-195, 2017

• DOI for Functionalized graphene for sodium battery applications: the DFT insights

Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations

Li, Xiaoqing; Schönecker, Stephan; Zhao, Jijun; Vitos, Levente et al.

Part of Physical Review B, 2017

• DOI for Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations

Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals

Al-Zoubi, N.; Schönecker, S.; Johansson, Börje; Vitos, Levente

Part of Philosophical Magazine, p. 1243-1264, 2017

• DOI for Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals

Improved Finnis-Sinclair potential for vanadium-rich V-Ti-Cr ternary alloys

Fu, Jie; Li, Xiaoqing; Johansson, Börje; Zhao, Jijun

Part of Journal of Alloys and Compounds, p. 369-375, 2017

• DOI for Improved Finnis-Sinclair potential for vanadium-rich V-Ti-Cr ternary alloys

Magnetism and exchange interaction of small rare-earth clusters: Tb as a representative

Peters, Lars; Ghosh, Saurabh; Sanyal, Biplab; van Dijk, Chris et al.

Part of Scientific Reports, 2016

• DOI for Magnetism and exchange interaction of small rare-earth clusters: Tb as a representative

Generalized stacking fault energy of gamma-Fe

Li, Wei; Lu, Song; Hu, Qing-Miao; Johansson, Börje et al.

Part of Philosophical Magazine, p. 524-541, 2016

• DOI for Generalized stacking fault energy of gamma-Fe

Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations

Li, Chun-Mei; Yang, Rui; Johansson, Börje; Vitos, Levente

Part of Physical Review B, 2016

• DOI for Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations

Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron

Li, Xiaoqing; Schönecker, Stephan; Zhao, Jijun; Johansson, Börje et al.

Part of Journal of Alloys and Compounds, p. 565-574, 2016

• DOI for Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron

Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W

Li, Xiaojie; Schonecker, Stephan; Li, Ruihuan; Li, Xiaoqing et al.

Part of Journal of Physics, 2016

• DOI for Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys: effects of transmutation of W

Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy

Li, Guijiang; Eriksson, Olle; Johansson, Börje; Vitos, Levente

Part of Journal of Physics, 2016

• DOI for Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy

Standard model of the rare earths analyzed from the Hubbard I approximation

Locht, Inka L. M.; Kvashnin, Yaroslav O.; Rodrigues, Debora C. M.; Pereiro, Manuel et al.

Part of PHYSICAL REVIEW B, 2016

• DOI for Standard model of the rare earths analyzed from the Hubbard I approximation

Atomic long-range order effects on Curie temperature and adiabatic spin-wave dynamics in strained Fe-Co alloy films

Schonecker, Stephan; Li, Xiaoqing; Johansson, Börje; Vitos, Levente

Part of PHYSICAL REVIEW B, 2016

• DOI for Atomic long-range order effects on Curie temperature and adiabatic spin-wave dynamics in strained Fe-Co alloy films

Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory

Schoenecker, Stephan; Li, Xiaoqing; Koepernik, Klaus; Johansson, Börje et al.

Part of RSC Advances, p. 69680-69689, 2015

• DOI for Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory

Thermal surface free energy and stress of iron

Schonecker, Stephan; Li, Xiaoqing; Johansson, Börje; Kwon, Se Kyun et al.

Part of Scientific Reports, 2015

• DOI for Thermal surface free energy and stress of iron
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Tensile strain-induced softening of iron at high temperature

Li, Xiaoqing; Schonecker, Stephan; Simon, Eszter; Bergqvist, Lars et al.

Part of Scientific Reports, 2015

• DOI for Tensile strain-induced softening of iron at high temperature
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Valence and spectral properties of rare-earth clusters

Peters, L.; Di Marco, Igor; Litsarev, M. S.; Delin, Anna et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI for Valence and spectral properties of rare-earth clusters

Gluing together metallic and covalent layers to form Ru2C under ambient conditions

Sun, Weiwei; Li, Yunguo; Zhu, Li; Ma, Yanming et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 9730-9736, 2015

• DOI for Gluing together metallic and covalent layers to form Ru2C under ambient conditions

Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al

Tian, Li-Yun; Hu, Qing-Miao; Yang, Rui; Zhao, Jijun et al.

Part of Journal of Physics, 2015

• DOI for Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al

Theoretical investigation of the magnetic and structural transitions of Ni-Co-Mn-Sn metamagnetic shape-memory alloys

Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI for Theoretical investigation of the magnetic and structural transitions of Ni-Co-Mn-Sn metamagnetic shape-memory alloys

Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe

Wang, Guisheng; Schonecker, Stephan; Hertzman, Staffan; Hu, Qing-Miao et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI for Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe

Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys

Zhang, Hualei; Lu, Song; Zhou, Minna; Punkkinen, Marko P. J. et al.

Part of Journal of Applied Physics, 2015

• DOI for Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys

Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys

Li, Guijiang; Eriksson, Olle; Johansson, Börje; Vitos, Levente

Part of Journal of Applied Physics, 2015

• DOI for Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys

Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys

Kuronen, A.; Granroth, S.; Heinonen, M. H.; Perala, R. E. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI for Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys
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Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study

Airiskallio, E.; Nurmi, E.; Väyrynen, I. J.; Kokko, K. et al.

Part of Computational materials science, p. 135-140, 2014

• DOI for Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study

Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy

Li, Guijiang; Li, Wei; Schonecker, Stephan; Li, Xiaoqing et al.

Part of Applied Physics Letters, p. 262405, 2014

• DOI for Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy

Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface

Lu, Song; Zhang, Hualei; Hu, Qing-Miao; Punkkinen, Marko P. J. et al.

Part of Journal of Physics, p. 355001, 2014

• DOI for Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface

Ab initio calculations of elastic properties of Fe-Cr-W alloys

Xu, Jingcheng; Zhao, Jijun; Korzhavyi, Pavel; Johansson, Börje

Part of Computational materials science, p. 301-305, 2014

• DOI for Ab initio calculations of elastic properties of Fe-Cr-W alloys

Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys

Li, Xiaoqing; Schonecker, Stephan; Zhao, Jijun; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2014

• DOI for Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys

Generalized stacking fault energies of alloys

Li, Wei; Lu, Song; Hu, Qing-Miao; Kwon, Se Kyun et al.

Part of Journal of Physics, p. 265005, 2014

• DOI for Generalized stacking fault energies of alloys

Theory for plasticity of face-centered cubic metals

Jo, Minho; Koo, Yang Mo; Lee, Byeong-Joo; Johansson, Börje et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 6560-6565, 2014

• DOI for Theory for plasticity of face-centered cubic metals

Anomalous elastic hardening in Fe-Co alloys at high temperature

Zhang, Hualei; Li, Xiaoqing; Schonecker, Stephan; Jesperson, Henrik et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 184107, 2014

• DOI for Anomalous elastic hardening in Fe-Co alloys at high temperature

Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study

Al-Zoubi, Noura; Li, Xiaoqing; Schonecker, Stephan; Johansson, Börje et al.

Part of Physica Scripta, p. 125702, 2014

• DOI for Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study

Large magneto-chemical-elastic coupling in highly magnetostrictive Fe-Ga alloys

Narsu, B.; Wang, Gui-Sheng; Johansson, Börje; Vitos, Levente

Part of Applied Physics Letters, p. 231903, 2013

• DOI for Large magneto-chemical-elastic coupling in highly magnetostrictive Fe-Ga alloys

Ab initio investigation of the elastic properties of Ni3Fe

Wang, Guisheng; Hu, Qing-Miao; Kokko, Kalevi; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 174205, 2013

• DOI for Ab initio investigation of the elastic properties of Ni3Fe

The effect of Al on the 475 degrees C embrittlement of Fe-Cr alloys

Li, Wei; Lu, Song; Hu, Qing-Miao; Mao, Huahai et al.

Part of Computational materials science, p. 101-106, 2013

• DOI for The effect of Al on the 475 degrees C embrittlement of Fe-Cr alloys

Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study

Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2013

• DOI for Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study

Surface parameters of ferritic iron-rich Fe-Cr alloy

Schonecker, S.; Kwon, S. K.; Johansson, Börje; Vitos, Levente

Part of Journal of Physics, p. 305002, 2013

• DOI for Surface parameters of ferritic iron-rich Fe-Cr alloy

First-principles study of fcc-Ag/bcc-Fe interfaces

Lu, Song; Hu, Qing-Miao; Punkkinen, Marko P. J.; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 224104, 2013

• DOI for First-principles study of fcc-Ag/bcc-Fe interfaces
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Structural investigation of californium under pressure

Heathman, S.; Le Bihan, T.; Yagoubi, S.; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 214111, 2013

• DOI for Structural investigation of californium under pressure

Ideal strength of random alloys from first principles

Li, Xiaoqing; Schonecker, Stephan; Zhao, Jijun; Johansson, Borje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 214203, 2013

• DOI for Ideal strength of random alloys from first principles

Magnetic properties and temperature-dependent half-metallicity of Co2Mn(Ga(1-x)Z(x)) (Z = Si, Ge, Sn) from first-principles calculation

Luo, Hu-Bin; Hu, Qing-Miao; Li, Chun-Mei; Johansson, Börje et al.

Part of Journal of Physics, p. 156003, 2013

• DOI for Magnetic properties and temperature-dependent half-metallicity of Co2Mn(Ga(1-x)Z(x)) (Z = Si, Ge, Sn) from first-principles calculation

The effect of long-range order on the elastic properties of Cu3Au

Wang, Gui-Sheng; Delczeg-Czirjak, Erna Krisztina; Hu, Qing-Miao; Kokko, Kalevi et al.

Part of Journal of Physics, 2013

• DOI for The effect of long-range order on the elastic properties of Cu3Au

Elastic anomalies in Fe-Cr alloys

Zhang, Hualei; Wang, Guisheng; Punkkinen, Marko P. J.; Hertzman, Staffan et al.

Part of Journal of Physics, p. 195501, 2013

• DOI for Elastic anomalies in Fe-Cr alloys

Adhesion of the iron-chromium oxide interface from first-principles theory

Punkkinen, M. P. J.; Kokko, K.; Levamaki, H.; Ropo, M. et al.

Part of Journal of Physics, p. 495501, 2013

• DOI for Adhesion of the iron-chromium oxide interface from first-principles theory

Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate

Qian, Zhao; Hudson, M. Sterlin Leo; Raghubanshi, Himanshu; Scheicher, Ralph H. et al.

Part of The Journal of Physical Chemistry C, p. 10861-10866, 2012

• DOI for Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate

Self-consistent supercell approach to alloys with local environment effects

Peil, O. E.; Ruban, A. V.; Johansson, Börje

Part of Physical Review B. Condensed Matter and Materials Physics, p. 165140, 2012

• DOI for Self-consistent supercell approach to alloys with local environment effects

Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions

Kadas, Krisztina; Ahuja, Rajeev; Johansson, Börje; Eriksson, Olle et al.

Part of Philosophical Magazine, p. 888-898, 2012

• DOI for Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions

Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys

Delczeg, L.; Johansson, Börje; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 174101, 2012

• DOI for Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys

First-principles study of solid-solution hardening in steel alloys

Zhang, Hualei; Johansson, Börje; Ahuja, Rajeev; Vitos, Levente

Part of Computational materials science, p. 269-272, 2012

• DOI for First-principles study of solid-solution hardening in steel alloys

Stainless Steel Alloys from First-principles Theory

Vitos, Levente; Zhang, H. L.; Al-Zoubi, N.; Lu, S. et al.

Part of La Metallurgia Italiana, p. 19-27, 2012

Magnetic exchange interactions in B-, Si-, and As-doped Fe2P from first-principles theory

Delczeg-Czirjak, E. K.; Gercsi, Z.; Bergqvist, L.; Eriksson, Olle et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 224435, 2012

• DOI for Magnetic exchange interactions in B-, Si-, and As-doped Fe2P from first-principles theory

Elastic properties of vanadium-based alloys from first-principles theory

Li, Xiaoqing; Zhang, Hualei; Lu, Song; Li, Wei et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI for Elastic properties of vanadium-based alloys from first-principles theory

Microscopic theory of magnetism in the magnetocaloric material Fe₂P_1-xT_x (T = B and Si)

Delczeg-Czirjak, E. K.; Bergqvist, L.; Eriksson, Olle; Gercsi, Z. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI for Microscopic theory of magnetism in the magnetocaloric material Fe₂P_1-xT_x (T = B and Si)

Phase stability of Ni-2(Mn1-xFex)Ga: A first-principles study

Luo, Hu-Bin; Hu, Qing-Miao; Li, Chun-Mei; Yang, Rui et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI for Phase stability of Ni-2(Mn1-xFex)Ga: A first-principles study

Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory

Laukkanen, P.; Punkkinen, M. P. J.; Puustinen, J.; Levamaki, H. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195205, 2012

• DOI for Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory

Determining the minimum grain size in severe plastic deformation process via first-principles calculations

Lu, Song; Hu, Qing-Miao; Delczeg-Czirjak, Erna Krisztina; Johansson, Börje et al.

Part of Acta Materialia, p. 4506-4513, 2012

• DOI for Determining the minimum grain size in severe plastic deformation process via first-principles calculations

Elastic parameters of paramagnetic iron-based alloys from first-principles calculations

Zhang, Hualei; Punkkinen, Marko P. J.; Johansson, Börje; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI for Elastic parameters of paramagnetic iron-based alloys from first-principles calculations

Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study

Al-Zoubi, N.; Skorodumova, Natalia V.; Medvedeva, A.; Andersson, J. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2012

• DOI for Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study

Influence of the cluster dimensionality on the binding behavior of CO and O(2) on Au(13)

Amft, Martin; Johansson, Börje; Skorodumova, Natalia V.

Part of Journal of Chemical Physics, 2012

• DOI for Influence of the cluster dimensionality on the binding behavior of CO and O(2) on Au(13)

Exploring monovalent copper compounds with oxygen and hydrogen

Korzhavyi, Pavel A.; Soroka, Inna L.; Isaev, Eyvaz I.; Lilja, Christina et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 686-689, 2012

• DOI for Exploring monovalent copper compounds with oxygen and hydrogen

Lattice Dynamics and Superconductivity in Cerium at High Pressure

Loa, I.; Isaev, E. I.; McMahon, M. I.; Kim, Duck Young et al.

Part of Physical Review Letters, 2012

• DOI for Lattice Dynamics and Superconductivity in Cerium at High Pressure

Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study

Li, Chun-Mei; Luo, Hu-Bin; Hu, Qing-Miao; Yang, Rui et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 214205, 2012

• DOI for Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study

Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys

Lu, Song; Hu, Qing-Miao; Johansson, Börje; Vitos, Levente

Part of Physica Status Solidi (B), p. 2087-2090, 2011

• DOI for Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys

Unveiling the complex electronic structure of amorphous metal oxides

Århammar, Cecilia; Pietzsch, Annette; Bock, Nicolas; Holmström, Erik et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 6355-6360, 2011

• DOI for Unveiling the complex electronic structure of amorphous metal oxides

First-principles atomistic study of surfaces of Fe-rich Fe-Cr

Ropo, M; Kokko, K; Airiskallio, E; Punkkinen, M P J et al.

Part of Journal of Physics, p. 265004, 2011

• DOI for First-principles atomistic study of surfaces of Fe-rich Fe-Cr

Surface core-level shifts on Ge(111)c(2 x 8): experiment and theory

Kuzmin, M.; Punkkinen, M. J. P.; Laukkanen, P.; Lang, J. J. K. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 245319, 2011

• DOI for Surface core-level shifts on Ge(111)c(2 x 8): experiment and theory

Oxidized In-containing III-V(100) surfaces: Formation of crystalline oxide films and semiconductor-oxide interfaces

Punkkinen, M. P. J.; Laukkanen, P.; Lång, J.; Kuzmin, M. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195329, 2011

• DOI for Oxidized In-containing III-V(100) surfaces: Formation of crystalline oxide films and semiconductor-oxide interfaces

Tin-stabilized (1 x 2) and (1 x 4) reconstructions on GaAs(100) and InAs(100) studied by scanning tunneling microscopy, photoelectron spectroscopy, and ab initio calculations

Lång, J. J. K.; Laukkanen, P.; Punkkinen, M. P. J.; Ahola-Tuomi, M. et al.

Part of Surface Science, p. 883-888, 2011

• DOI for Tin-stabilized (1 x 2) and (1 x 4) reconstructions on GaAs(100) and InAs(100) studied by scanning tunneling microscopy, photoelectron spectroscopy, and ab initio calculations

SearchFill: A stochastic optimization code for detecting atomic vacancies in crystalline and non-crystalline systems

Davis, Sergio M.; Belonoshko, Anatoly B.; Johansson, Börje

Part of Computer Physics Communications, p. 1105-1110, 2011

• DOI for SearchFill: A stochastic optimization code for detecting atomic vacancies in crystalline and non-crystalline systems

Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy

Luo, Hu-Bin; Li, C. M.; Hu, Q. M.; Yang, R. et al.

Part of Acta Materialia, p. 971-980, 2011

• DOI for Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy

Compressive Surface Stress in Magnetic Transition Metals

Punkkinen, M. P. J.; Kwon, S. K.; Kollar, J.; Johansson, Börje et al.

Part of Physical Review Letters, 2011

• DOI for Compressive Surface Stress in Magnetic Transition Metals

Density functional study of vacancies and surfaces in metals

Delczeg, L.; Delczeg-Czirjak, E. K.; Johansson, Börje; Vitos, Levente

Part of Journal of Physics, 2011

• DOI for Density functional study of vacancies and surfaces in metals

Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions

Kádas, Krisztina; Ahuja, Rajeev; Johansson, Börje; Eriksson, Olle et al.

Part of Solid State Communications, p. 203-207, 2011

• DOI for Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions
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Phonons of the anomalous element cerium

Krisch, Michael; Farber, D. L.; Xu, R.; Antonangeli, Daniele et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 9342-9345, 2011

• DOI for Phonons of the anomalous element cerium

Interplay between temperature and composition effects on the martensitic transformation in Ni(2+x)Mn(1-x)Ga alloys

Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Part of Applied Physics Letters, p. 261903, 2011

• DOI for Interplay between temperature and composition effects on the martensitic transformation in Ni(2+x)Mn(1-x)Ga alloys

Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles

Li, Chun-Mei; Luo, Hu-Bin; Hu, Qing-Miao; Yang, Rui et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2011

• DOI for Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles

The Bain path of paramagnetic Fe-Cr based alloys

Al-Zoubi, N.; Johansson, Börje; Nilson, G.; Vitos, Levente

Part of Journal of Applied Physics, 2011

• DOI for The Bain path of paramagnetic Fe-Cr based alloys

Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys: A theoretical study

Al-Zoubi, N.; Punkkinen, M. P. J.; Johansson, Börje; Vitos, Levente

Part of Computational materials science, p. 2848-2853, 2011

• DOI for Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys: A theoretical study

Model for diffusion at the microcanonical superheating limit from atomistic computer simulations

Davis, Sergio; Belonoshko, Anatoly B.; Johansson, Börje; Rosengren, Anders

Part of Physical Review B. Condensed Matter and Materials Physics, 2011

• DOI for Model for diffusion at the microcanonical superheating limit from atomistic computer simulations

Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels

Lu, Song; Hu, Qing-Miao; Johansson, Börje; Vitos, Levente

Part of Acta Materialia, p. 5728-5734, 2011

• DOI for Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels

First-principles investigations of the five-layer modulated martensitic structure in Ni(2)Mn(Al(x)Ga(1-x)) alloys

Luo, Hu-Bin; Li, C. M.; Hu, Q. M.; Kulkova, S. E. et al.

Part of Acta Materialia, p. 5938-5945, 2011

• DOI for First-principles investigations of the five-layer modulated martensitic structure in Ni(2)Mn(Al(x)Ga(1-x)) alloys

Alloying effects on the elastic parameters of ferromagnetic and paramagnetic Fe from first-principles theory

Zhang, H. L.; Al-Zoubi, N.; Johansson, Börje; Vitos, Levente

Part of Journal of Applied Physics, 2011

• DOI for Alloying effects on the elastic parameters of ferromagnetic and paramagnetic Fe from first-principles theory

Density-functional study of paramagnetic iron

Zhang, Hualei; Johansson, Börje; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 140411, 2011

• DOI for Density-functional study of paramagnetic iron

Surface properties of 3d transition metals

Punkkinen, M. P. J.; Hu, Q. -M; Kwon, S. K.; Johansson, Börje et al.

Part of Philosophical Magazine, p. 3627-3640, 2011

• DOI for Surface properties of 3d transition metals

Dehydrogenation associated with Ti catalyst in sodium alanate

Li, Sa; Ahuja, Rajeev; Araújo, C. Moysés; Johansson, Börje et al.

Part of Journal of Physics and Chemistry of Solids, p. 1073-1076, 2010

• DOI for Dehydrogenation associated with Ti catalyst in sodium alanate

Energetics and magnetic properties of V-doped MgO bulk and (001) surface: A GGA, GGA plus U, and hybrid density functional study

Århammar, Cecilia; Araujo, C. Moyses; Rao, K. V.; Norgren, Susanne et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 134406, 2010

• DOI for Energetics and magnetic properties of V-doped MgO bulk and (001) surface: A GGA, GGA plus U, and hybrid density functional study

Anomalous temperature dependence of elastic constant c₄₄ in V, Nb, Ta, Pd, and Pt

Huang, Lunmei; Ramzan, Muhammad; Vitos, Levente; Johansson, Börje et al.

Part of Journal of Physics and Chemistry of Solids, p. 1065-1068, 2010

• DOI for Anomalous temperature dependence of elastic constant c₄₄ in V, Nb, Ta, Pd, and Pt

Investigation of the Conducting Properties of a Photoswitching Dithienylethene Molecule

Odell, Anders; Delin, Anna; Johansson, Börje; Rungger, Ivan et al.

Part of ACS Nano, p. 2635-2642, 2010

• DOI for Investigation of the Conducting Properties of a Photoswitching Dithienylethene Molecule

Atomic structure of Yb/Si(100)(2X6): Interrelation between the silicon dimer arrangement and Si 2p photoemission line shape

Kuzmin, M.; Punkkinen, M. P. J.; Laukkanen, P.; Perälä, R. E. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 113302, 2010

• DOI for Atomic structure of Yb/Si(100)(2X6): Interrelation between the silicon dimer arrangement and Si 2p photoemission line shape

First-principles study of the elastic properties of In-Tl random alloys

Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI for First-principles study of the elastic properties of In-Tl random alloys

Static equation of state of bcc iron

Zhang, H.L.; Lu, S.; Punkkinen, M. P. J.; Hu, Q. -M et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 132409, 2010

• DOI for Static equation of state of bcc iron

Single-crystal elastic constants of ferromagnetic bcc Fe-based random alloys from first-principles theory

Zhang, Hualei; Punkkinen, M. P. J.; Johansson, Börje; Hertzman, Staffan et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 184105, 2010

• DOI for Single-crystal elastic constants of ferromagnetic bcc Fe-based random alloys from first-principles theory

First-principles determination of the α-α' interfacial energy in Fe-Cr alloys

Lu, Song; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195103, 2010

• DOI for First-principles determination of the α-α' interfacial energy in Fe-Cr alloys

Dynamical stability of body center cubic iron at the Earth's core conditions

Luo, Wei; Johansson, Börje; Eriksson, Olle; Arapan, Sergiu et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 9962-9964, 2010

• DOI for Dynamical stability of body center cubic iron at the Earth's core conditions

Ab initio study of structural and magnetic properties of Si-doped Fe2P

Delczeg-Czirjak, E. K.; Delczeg, L.; Punkkinen, M. P. J.; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI for Ab initio study of structural and magnetic properties of Si-doped Fe2P

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

Olovsson, Weine; Marten, Tobias; Holmström, Erik; Johansson, Börje et al.

Part of Journal of Electron Spectroscopy and Related Phenomena, p. 88-99, 2010

• DOI for First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

Theoretical elastic moduli of ferromagnetic bcc Fe alloys

Zhang, Hualei; Punkkinen, Marko P. J.; Johansson, Börje; Vitos, Levente

Part of Journal of Physics, p. 275402, 2010

• DOI for Theoretical elastic moduli of ferromagnetic bcc Fe alloys

Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces

Laukkanen, P.; Punkkinen, M. P. J.; Ahola-Tuomi, M.; Lang, J. et al.

Part of Journal of Electron Spectroscopy and Related Phenomena, p. 52-57, 2010

• DOI for Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces

Ab initio and scanning tunneling microscopy study of an indium-terminated GaAs(100) surface: An indium-induced surface reconstruction change in the c(8x2) structure

Lång, J. J. K.; Punkkinen, M. P. J.; Laukkanen, P.; Kuzmin, M. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 245305, 2010

• DOI for Ab initio and scanning tunneling microscopy study of an indium-terminated GaAs(100) surface: An indium-induced surface reconstruction change in the c(8x2) structure

Magnetoelastic effects in Ni2Mn1+xGa1-x alloys from first-principles calculations

Hu, Qing-Miao; Li, Chun-Mei; Kulkova, Svetlana E.; Yang, Rui et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI for Magnetoelastic effects in Ni2Mn1+xGa1-x alloys from first-principles calculations

Completeness of the exact muffin-tin orbitals: Application to hydrogenated alloys

Al-Zoubi, N I; Punkkinen, M P J; Johansson, Börje; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI for Completeness of the exact muffin-tin orbitals: Application to hydrogenated alloys

Bismuth-stabilized c(2X6) reconstruction on a InSb(100) substrate: Violation of the electron counting model

Laukkanen, P; Punkkinen, M P J; Rasanen, N; Ahola-Tuomi, M et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI for Bismuth-stabilized c(2X6) reconstruction on a InSb(100) substrate: Violation of the electron counting model

Third element effect in the surface zone of Fe-Cr-Al alloys

Airiskallio, E; Nurmi, E; Heinonen, M H; Vayrynen, I J et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI for Third element effect in the surface zone of Fe-Cr-Al alloys

First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys

Li, Chun-Mei; Luo, Hu-Bin; Hu, Qing-Miao; Yang, Rui et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI for First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys

High temperature oxidation of Fe-Al and Fe-Cr-Al alloys: The role of Cr as a chemically active element

Airiskallio, E.; Nurmi, E.; Heinonen, M. H.; Väyrynen, I. J. et al.

Part of Corrosion Science, p. 3394-3404, 2010

• DOI for High temperature oxidation of Fe-Al and Fe-Cr-Al alloys: The role of Cr as a chemically active element

Room temperature ferromagnetism in pristine MgO thin films

Araujo, C. Moyses; Kapilashrami, Mukes; Jun, Xu; Jayakumar, O. D. et al.

Part of Applied Physics Letters, p. 232505, 2010

• DOI for Room temperature ferromagnetism in pristine MgO thin films

Molecular dynamics simulation of zirconia melting

Davis, Sergio; Belonoshko, Anatoly B.; Rosengren, Anders; van Duin, Adri C. T. et al.

Part of Central European Journal of Physics, p. 789-797, 2010

• DOI for Molecular dynamics simulation of zirconia melting

Formation of Large Voids in the Amorphous Phase-Change Memory Ge₂Sb₂Te₅ Alloy

Sun, Zhimei; Zhou, Jian; Blomqvist, Andreas; Johansson, Börje et al.

Part of Physical Review Letters, 2009

• DOI for Formation of Large Voids in the Amorphous Phase-Change Memory Ge₂Sb₂Te₅ Alloy

Tuning the surface chemistry of Fe-Cr by V doping

Airiskallio, E; Nurmi, E; Vayrynen, J; Kokko, K et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 153403, 2009

• DOI for Tuning the surface chemistry of Fe-Cr by V doping

Assessing common density functional approximations for the ab initio description of monovacancies in metals

Delczeg, L; Delczeg-Czirjak, K; Johansson, Börje; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 205121, 2009

• DOI for Assessing common density functional approximations for the ab initio description of monovacancies in metals

Rare earth elements in alpha-Ti: A first-principles investigation

Lu, Song; Hu, Qing-Miao; Yang, Rui; Johansson, Börje et al.

Part of Computational materials science, p. 1187-1191, 2009

• DOI for Rare earth elements in alpha-Ti: A first-principles investigation

Electronic and elastic properties of CaF2 under high pressure from ab initio calculations

Shi, H; Luo, Wei; Johansson, Börje; Ahuja, Rajeev

Part of Journal of Physics, p. 415501, 2009

• DOI for Electronic and elastic properties of CaF2 under high pressure from ab initio calculations

Core-level shifts of InP(100)(2 x 4) surface: Theory and experiment

Punkkinen, M. P. J.; Laukkanen, P; Ahola-Tuomi, M; Pakarinen, J et al.

Part of Surface Science, p. 2664-2668, 2009

• DOI for Core-level shifts of InP(100)(2 x 4) surface: Theory and experiment

Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core

Kádas, Krisztina; Vitos, Levente; Johansson, Börje; Ahuja, Rajeev

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 15560-15562, 2009

• DOI for Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core

Itinerant f-electron elements

Johansson, Börje; Li, Sa

Part of Philosophical Magazine, p. 1793-1799, 2009

• DOI for Itinerant f-electron elements

Ab initio study of the elastic anomalies in Pd-Ag alloys

Delczeg-Czirjak, E. K.; Delczeg, L; Ropo, M; Kokko, K et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2009

• DOI for Ab initio study of the elastic anomalies in Pd-Ag alloys

Ab initio calculations of elastic properties of Ru1-xNixAl superalloys

Bleskov, I. D.; Smirnova, A; Vekilov, Kh; Korzhavyi, A et al.

Part of Applied Physics Letters, p. 161901, 2009

• DOI for Ab initio calculations of elastic properties of Ru1-xNixAl superalloys

Melting of Fe and Fe0.9375Si0.0625 at Earth's core pressures studied using ab initio molecular dynamics

Belonoshko, Anatoly B.; Rosengren, Anders; Burakovsky, Leonid; Preston, L et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 220102, 2009

• DOI for Melting of Fe and Fe0.9375Si0.0625 at Earth's core pressures studied using ab initio molecular dynamics

Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys

Zhang, Hualei; Johansson, Börje; Vitos, Levente

Part of Physical Review B. Condensed Matter and Materials Physics, p. 224201, 2009

• DOI for Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys

Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations

Hu, Qing-Miao; Li, Chun-Mei; Yang, Rui; Kulkova, E et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 144112, 2009

• DOI for Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations

Magnetism-driven anomalous surface alloying between Cu and Cr

Kádas, Krisztina; Lindquist, M; Eriksson, Olle; Johansson, Börje et al.

Part of Applied Physics Letters, p. 172507, 2009

• DOI for Magnetism-driven anomalous surface alloying between Cu and Cr

Stability and structure of rare-earth metal and Ba-induced reconstructions on a Si(100) surface

Punkkinen, M. P. J.; Kuzmin, M.; Laukkanen, P.; Perala, R. E. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 235307, 2009

• DOI for Stability and structure of rare-earth metal and Ba-induced reconstructions on a Si(100) surface

Large magnetoelastic effects in paramagnetic stainless steels from first principles

Vitos, Levente; Johansson, Börje

Part of Physical Review B. Condensed Matter and Materials Physics, 2009

• DOI for Large magnetoelastic effects in paramagnetic stainless steels from first principles

Ab initio study of the phase stability in paramagnetic duplex steel alloys

Pitkanen, H.; Alatalo, M.; Puisto, A.; Ropo, M. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2009

• DOI for Ab initio study of the phase stability in paramagnetic duplex steel alloys

Fast crystallization of chalcogenide glass for rewritable memories

Sun, Zhimei; Zhou, Jian; Blomqvist, Andreas; Johansson, Börje et al.

Part of Applied Physics Letters, 2008

• DOI for Fast crystallization of chalcogenide glass for rewritable memories

Phase stability and elastic modulus of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations

Hu, Qing-Miao; Li, Shu-Jun; Hao, Yu-Lin; Yang, Rui et al.

Part of Applied Physics Letters, p. 121902, 2008

• DOI for Phase stability and elastic modulus of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations

Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

Zarechnaya, E. Yu.; Skorodumova, Natalia V.; Simak, S. I.; Johansson, Börje et al.

Part of Computational materials science, p. 522-530, 2008

• DOI for Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

High-pressure melting curve of hydrogen

Davis, Sergio M.; Belonoshko, Anatoly B.; Johansson, Börje; Skorodumova, Natalia V. et al.

Part of Journal of Chemical Physics, p. 194508, 2008

• DOI for High-pressure melting curve of hydrogen

First-principles calculations of the electronic structure and pressure-induced magnetic transition in siderite FeCO3

Shi, H.; Luo, Wei; Johansson, Börje; Ahuja, Rajeev

Part of Physical Review B. Condensed Matter and Materials Physics, p. 155119, 2008

• DOI for First-principles calculations of the electronic structure and pressure-induced magnetic transition in siderite FeCO3

Elastic anisotropy of Earth's inner core

Belonoshko, Anatoly B.; Skorodumova, Natalia V.; Rosengren, Anders; Johansson, Börje

Part of Science, p. 797-800, 2008

• DOI for Elastic anisotropy of Earth's inner core

Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory

Hu, Qing-Miao; Kádas, Krisztina; Hogmark, Sture; Yang, Rui et al.

Part of Journal of Applied Physics, 2008

• DOI for Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory

Formation of high- and low-density clusters in a 1D system

Borman, V. D.; Tronin, I. V.; Tronin, V. N.; Troyan, V. I. et al.

Part of Physica. E, Low-Dimensional systems and nanostructures, p. 643-648, 2008

• DOI for Formation of high- and low-density clusters in a 1D system

Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces

Laukkanen, P.; Punkkinen, M. P. J.; Komsa, H. -P.; Ahola-Tuomi, M. et al.

Part of Physical Review Letters, 2008

• DOI for Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces

Stacking fault energy and magnetism in austenitic stainless steels

Vitos, Levente; Korzhavyi, P. A.; Nilsson, J-O; Johansson, Börje

Part of Physica Scripta, 2008

• DOI for Stacking fault energy and magnetism in austenitic stainless steels

Calculation of surface core-level shifts within complete screening: Problems with pseudohydrogenated slabs

Punkkinen, M. P. J.; Kokko, K.; Vitos, Levente; Laukkanen, P. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 245302, 2008

• DOI for Calculation of surface core-level shifts within complete screening: Problems with pseudohydrogenated slabs

Exceptional surface stability in late transition metal alloys driven by lattice strain

Vitos, Levente; Ropo, M.; Kokko, K.; Punkkinen, M. P. J. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 121401, 2008

• DOI for Exceptional surface stability in late transition metal alloys driven by lattice strain

Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces: Combined first-principles, photoemission, and scanning tunneling microscopy study

Punkkinen, M. P. J.; Laukkanen, P.; Komsa, H. -P; Ahola-Tuomi, M. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 195304, 2008

• DOI for Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces: Combined first-principles, photoemission, and scanning tunneling microscopy study

Elemental engineering: Epitaxial uranium thin films

Springell, R.; Detlefs, B.; Lander, G. H.; Ward, R. C. C. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 193403, 2008

• DOI for Elemental engineering: Epitaxial uranium thin films

Density of electronic states in gold nanoclusters pulsed laser deposited on HOPG

Troyan, V.; Tronin, V.; Borisyuk, P.; Pushkin, M. et al.

Part of Superlattices and Microstructures, p. 650-656, 2008

• DOI for Density of electronic states in gold nanoclusters pulsed laser deposited on HOPG

Elastic constants and high-pressure structural transitions in lanthanum monochalcogenides from experiment and theory

Vaitheeswaran, G.; Kanchana, V.; Heathman, S.; Idiri, M. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 184108, 2007

• DOI for Elastic constants and high-pressure structural transitions in lanthanum monochalcogenides from experiment and theory

High-pressure structural, elastic, and electronic properties of the scintillator host material KMgF3

Vaitheeswaran, G.; Kanchana, V.; Kumar, Ravhi S.; Cornelius, A. L. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI for High-pressure structural, elastic, and electronic properties of the scintillator host material KMgF3

Origin of the low rigidity of the Earth's inner core

Belonoshko, Anatoly B.; Skorodumova, Natalia V.; Davis, Sergio; Osiptsov, Alexander N. et al.

Part of Science, p. 1603-1605, 2007

• DOI for Origin of the low rigidity of the Earth's inner core

Effect of Zr on the properties of (TiZr)Ni alloys from first-principles calculations

Hu, Q. M.; Yang, R.; Lu, J. M.; Wang, L. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 224201, 2007

• DOI for Effect of Zr on the properties of (TiZr)Ni alloys from first-principles calculations

Observation of electron localization in rough gold nanoclusters on the graphite surface

Borman, V. D.; Borisyuk, P. V.; Vasiliev, O. S.; Pushkin, M. A. et al.

Part of JETP Letters, p. 393-397, 2007

• DOI for Observation of electron localization in rough gold nanoclusters on the graphite surface

Surface core-level shift of Pd at the AgcPd1-c(111) surface: Nonlinear subsurface effects

Kokko, K.; Ropo, M.; Punkkinen, M. P. J.; Laukkanen, P. et al.

Part of Surface Science, p. 5419-5423, 2007

• DOI for Surface core-level shift of Pd at the AgcPd1-c(111) surface: Nonlinear subsurface effects

Ab initio study of electronic and structural properties of gold nanowires with light-element impurities

Skorodumova, Natalia V.; Simak, S. I.; Kochetov, A. E.; Johansson, Börje

Part of Physical Review B. Condensed Matter and Materials Physics, p. 235440, 2007

• DOI for Ab initio study of electronic and structural properties of gold nanowires with light-element impurities

Ab initio investigation of magnetic ordering and spin-glass transition in Cu-rich Cu-Mn systems

Peil, Oleg E.; Johansson, Börje; Ruban, Andrei V.

Part of Journal of Magnetism and Magnetic Materials, p. 1561-1563, 2007

• DOI for Ab initio investigation of magnetic ordering and spin-glass transition in Cu-rich Cu-Mn systems

Body-centered cubic iron-nickel alloy in Earth's core

Dubrovinsky, L.; Dubrovinskaia, N.; Narygina, O.; Kantor, I. et al.

Part of Science, p. 1880-1883, 2007

• DOI for Body-centered cubic iron-nickel alloy in Earth's core

Properties of the fcc Lennard-Jones crystal model at the limit of superheating

Belonoshko, A. B.; Davis, S.; Skorodumova, Natalia V.; Lundow, P. H. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI for Properties of the fcc Lennard-Jones crystal model at the limit of superheating

Predicting hardness of covalent/ionic solid solution from first-principles theory

Hu, Qing-Miao; Kádas, Krisztina; Hogmark, Sture; Yang, R. et al.

Part of Applied Physics Letters, p. 121918, 2007

• DOI for Predicting hardness of covalent/ionic solid solution from first-principles theory

The actinides - a beautiful ending of the Periodic Table

Johansson, Börje; Li, Sa

Part of Journal of Alloys and Compounds, p. 202-206, 2007

• DOI for The actinides - a beautiful ending of the Periodic Table

Redox properties of CeO2-MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations

Andersson, D. A.; Simak, S. I.; Skorodumova, Natalia V.; Abrikosov, I. A. et al.

Part of Applied Physics Letters, 2007

• DOI for Redox properties of CeO2-MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations

Modeling of CeO2, Ce2O3, and CeO2-x in the LDA plus U formalism

Andersson, D. A.; Simak, S. I.; Johansson, Börje; Abrikosov, I. A. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI for Modeling of CeO2, Ce2O3, and CeO2-x in the LDA plus U formalism

Theoretical evidence of the compositional threshold behavior of FeCr surfaces

Ropo, M.; Kokko, K.; Punkkinen, M.P.J.; Hogmark, Sture et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI for Theoretical evidence of the compositional threshold behavior of FeCr surfaces

Dynamical stability of Fe-H in the Earth's mantle and core regions

Isaev, Eyvaz I.; Skorodumova, Natalia V.; Ahuja, Rajeev; Vekilov, Yuri K. et al.

Part of Proceedings of the National Academy of Sciences of the United States of America, p. 9168-9171, 2007

• DOI for Dynamical stability of Fe-H in the Earth's mantle and core regions

The unique high-pressure behavior of curiurn probed further using alloys

Heathman, S.; Haire, R. G.; Le Bihan, T.; Ahuja, Rajeev et al.

Part of Journal of Alloys and Compounds, p. 138-141, 2007

• DOI for The unique high-pressure behavior of curiurn probed further using alloys

Surface core-level shifts of GaAs(100)(2x4) from first principles

Punkkinen, M. P. J.; Laukkanen, P.; Kokko, K.; Ropo, M. et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 115334, 2007

• DOI for Surface core-level shifts of GaAs(100)(2x4) from first principles

High-pressure behavior of phosphorus from first principles calculations

Mikhaylushkin, Arkady S.; Simak, S. I.; Johansson, Börje; Haussermann, U.

Part of Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI for High-pressure behavior of phosphorus from first principles calculations

Temperature dependent elastic properties of alpha-beryllium from first principles

Kádas, Krisztina; Vitos, Levente; Ahuja, Rajeev; Johansson, Borje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, p. 235109, 2007

• DOI for Temperature dependent elastic properties of alpha-beryllium from first principles

Structural stability of beta-beryllium

Kádas, Krisztina; Vitos, Levente; Johansson, Börje; Kollár, J.

Part of Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI for Structural stability of beta-beryllium

An atomistic approach to the initiation mechanism of galling

Vitos, Levente; Larsson, Karin; Johansson, Börje; Hanson, Magnus et al.

Part of Computational materials science, p. 193-197, 2006

• DOI for An atomistic approach to the initiation mechanism of galling

Point defects on the (110) surfaces of InP, InAs, and InSb: A comparison with bulk

Höglund, Andreas; Castleton, Christopher; Göthelid, Mats; Johansson, Börje et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2006

• DOI for Point defects on the (110) surfaces of InP, InAs, and InSb: A comparison with bulk

Understanding mixed valent materials: Effects of dynamical core-hole screening in high-pressure x-ray spectroscopy

Dallera, C.; Wessely, Ola; Colarieti-Tosti, M.; Eriksson, Olle et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2006

• DOI for Understanding mixed valent materials: Effects of dynamical core-hole screening in high-pressure x-ray spectroscopy

Xenon melting: Density functional theory versus diamond anvil cell experiments

Belonoshko, A. B.; Davis, S.; Rosengren, A.; Ahuja, Rajeev et al.

Part of Physical Review B. Condensed Matter and Materials Physics, 2006

• DOI for Xenon melting: Density functional theory versus diamond anvil cell experiments

Electron transport in stretched monoatomic gold wires

Grigoriev, Anton; Skorodumova, Natalia V.; Simak, S. I.; Wendin, G. et al.

Part of Physical Review Letters, p. 236807, 2006

• DOI for Electron transport in stretched monoatomic gold wires

Stability of the body-centered-tetragonal phase of Fe at high pressure: Ground-state energies, phonon spectra, and molecular dynamics simulations

Belonoshko, A. B.; Isaev, E. I.; Skorodumova, Natalia V.; Johansson, Börje

Part of Physical Review B. Condensed Matter and Materials Physics, p. 214102, 2006

• DOI for Stability of the body-centered-tetragonal phase of Fe at high pressure: Ground-state energies, phonon spectra, and molecular dynamics simulations

Diffusion and particle mobility in 1D system

Borman, V. D.; Johansson, Börje; Skorodumova, Natalia; Tronin, I. V. et al.

Part of Physics Letters A, p. 504-508, 2006

• DOI for Diffusion and particle mobility in 1D system

Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory

Vitos, Levente; Nilsson, J-O; Johansson, Börje

Part of Acta Materialia, p. 3821-3826, 2006

• DOI for Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory

High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy

Ahuja, Rajeev; Luo, Wei; Johansson, Börje

Part of High Pressure Research, p. 377-381, 2006

• DOI for High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy

Surface relaxation and surface stress of $4d$ transition metals

Kádas, Krisztina; Nabi, Z.; Kwon, S. K.; Vitos, Levente et al.

Part of Surface Science, p. 395-402, 2006

Phase transformations between garnet and perovskite phases in the Earth's mantle: A theoretical study

Vitos, Levente; Magyari-Kope, B; Ahuja, Rajeev; Kollar, J et al.

Part of Physics of the Earth and Planetary Interiors, p. 108-116, 2006

Thermo-elastic properties of random alloys from first-principles theory

Huang, L; Vitos, Levente; Kwon, S K; Johansson, Börje et al.

Part of Phys. Rev. B, p. 104203, 2006

Evidence of large magnetostructural effects in austenitic stainless steels

Vitos, Levente; Korzhavyi, P A; Johansson, Börje

Part of Phys. Rev. Lett., p. 117210, 2006

The chemical potential in surface segregation calculations: AgPd alloys

Ropo, M.; Kokko, K.; Vitos, Levente; Kollar, J. et al.

Part of Surface Science, p. 904-913, 2006

Magnetism of (FeCo)Si alloys: Extreme sensitivity on crystal structure

Punkkinen, M. P. J.; Kokko, K.; Ropo, M.; Väyrynen, I. J. et al.

Part of Physical Review B, 2006

Thermaelastic properties of ramdom alloys from first-principles theory

Huang, L. M.; Vitos, Levente; Kwon, S. K.; Johansson, Börje et al.

Part of Phys. Rev. B, p. 104203, 2006

Melting and critical superheating

Belonoshko, Anatoly; Skorodumova, Natalia; Rosengren, Anders; Johansson, Börje

Part of Phys. Rev. B, 2006

Optimization of ionic conductivity in doped ceria

Andersson, David; Simak, Sergei; Skorodumova, Natalia; Abrikosov, Igor et al.

Part of Proc Natl. Acad. Sci. USA, p. 3495, 2006

Structural and electronic properties of the (100) surface and bulk of alkaline-earth metal oxides

Skorodumova, Natalia V.; Hermansson, Kersti; Johansson, Börje

Part of Physical Review B, p. 125414, 2005

• DOI for Structural and electronic properties of the (100) surface and bulk of alkaline-earth metal oxides

Random conductivity of delta-Bi2O3 films

Skorodumova, Natalia V.; Jonsson, A K; Herranen, Merja; Strömme, Maria et al.

Part of Applied Physics Letters, 2005

• DOI for Random conductivity of delta-Bi2O3 films

Structural phase transitions in brookite-type TiO2 under high pressure

Luo, Wei; Ahuja, Rajeev; Johansson, Börje

Part of Solid State Communications, p. 49, 2005

Surface Energy and Stress Release by Layer Relaxation

Kwon, S. K.; Nabi, Z.; Kádas, Krisztina; Vitos, Levente et al.

Part of Physical Review B, p. 235423, 2005

Fully relativistic implementation of the Exact MT-orbitals method

Pourovskii, L. V.; Ruban, A. V.; Vitos, Levente; Ebert, H. et al.

Part of Physical Review B, 2005

Ab initio calculation of elastic properties of solid He under pressure

Nabi, Z.; Vitos, Levente; Johansson, Börje; Ahuja, Rajeev

Part of Physical Review B, p. 172102, 2005

Beating the miscibility barrier between iron and magnesium by high-pressure alloying

Dubrovinskaia, N.; Dubrovinsky, L.; Kantor, I.; Crichton, W. A. et al.

Part of Physical Review Letters, p. 245502, 2005

Ab initio calculation of the elastic properties of Al_{1-x}Li_x (x\le 0.20) random alloys

Taga, A.; Vitos, Levente; Johansson, Börje; Grimvall, G.

Part of Physical Review B, 2005

Smearing of shock front in liquid deuterium at high impact velocities

Belonoshko, Anatoly; Rosengren, Anders; Skorodumova, Natalia; Bastea, S et al.

Part of J.Chem.Phys., p. 124503, 2005

Stability of MgCO3 structures at the lower mantle conditions

Skorodumova, Natalia; Belonoshko, Anatoly; Huang, Lunmei; Ahuja, Rajeev et al.

Part of Amer. Mineral., p. 1008, 2005

High-pressure melting of MgSiO3

Belonoshko, Anatoly; Skorodumova, Natalia; Rosengren, Anders; Ahuja, Rajeev et al.

Part of Phys. Rev. Lett.,, p. 195701, 2005

Lenth dependence of electronic and structural properties of monoatomic gold wires

Skorodumova, Natalia; Simak, Sergei; Kochetov, Alex; Johansson, Börje

Part of Phys. Rev. B, p. 193413, 2005

Stability of the MgCO3 structure under lower mantle conditions

Skorodumova, Natalia V.; Belonoshko, A. B.; Huang, L. M.; Ahuja, Rajeev et al.

Part of American Mineralogist, p. 1008, 2005

Dielectric liquid phase of Bose-Einstein condensed magnetoexcitons in a double quantum well

Botan, Vitalie; Liberman, Michael; Johansson, Borje

Part of Physica B, p. 1439, 2005

Diamagnetism in quasicrystals

Vekilov, YK; Isaev, EV; Johansson, Börje

Part of Solid State Communications, p. 473, 2005

Mean-field potential calculations of shock-compressed porous carbon

Wang, Y; Johansson, Börje; Ahuja, Rajeev

Part of Physical Review B, 2005

Polarization-dependent soft-x-ray absorption of a highly oriented ZnO microrod-array

Guo, Jinghua; Vayssieres, L; Persson, C; Ahuja, Rajeev et al.

Part of Journal of Physics-Condensed Matter, p. 235-240, 2005

A High-Pressure Structure in Curium Linked to Magnetism

Heathman, S. K.; Ahuja, Rajeev; Johansson, Börje

Part of Science, p. 110, 2005

Core-level shifts in fcc random alloys: A first-principles approach

Olovsson, Weine; Johansson, Börje; Abrikosov, Igor

Part of Physical Review B, 2005

Invar anomaly in ordered fcc Fe-Pt alloys

Khmelevskyi, S.; Johansson, Börje

Part of physical Review B, 2005

Core-level shifts for two- and three-dimensional bimetallic PdxCu1-x and PdxAg1-x alloys on Ru(0001)

Olovsson, Weine; Johansson, Börje; Abrikosov, Igor

Part of Physical Review B, 2005

Ferromagnetism in quasicrystals: Symmetry aspects

Vekilov, YK; Isaev, EI; Johansson, Börje

Part of J Exp Theor Phys, p. 1127, 2005

Thermodynamics of structural vacancies in titanium monoxide from first-principles calculations

Andersson, D A; Korzhavyi, P A; Johansson, Börje

Part of Physical Review B, p. 144101, 2005

Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides

Isaev, E V; Ahuja, Rajeev; Johansson, Börje; Abrikosov, Igor

Part of Physical Review B, 2005

Electronic structure and magnetism of diluted magnetic semiconductors and derivatives

Sanyal, Biplab; Bergqvist, Lars; Eriksson, Olle; Johansson, Börje

Part of Journal of Magnetism and Magnetic Materials, 2004

• DOI for Electronic structure and magnetism of diluted magnetic semiconductors and derivatives

High-pressure crystal structure studies of Fe, Ru and Os

Belonoshko, A. B.; Li, Sa; Ahuja, Rajeev; Johansson, Börje

Part of Journal of Physics and Chemistry of Solids, p. 1565-1571, 2004

• DOI for High-pressure crystal structure studies of Fe, Ru and Os

Calculation of uniaxial magnetic anisotropy energy of tetragonal and trigonal Fe, Co, and Ni

Burkert, Till; Eriksson, Olle; James, Peter; Simak, Sergei I. et al.

Part of Physical Review B Condensed Matter, p. 104426, 2004

• DOI for Calculation of uniaxial magnetic anisotropy energy of tetragonal and trigonal Fe, Co, and Ni

Structural phase transitions in heavy alkali metal under pressure

Osorio-Guillén, J. M.; Ahuja, Rajeev; Johansson, Börje

Part of ChemPhysChem, p. 1411-11415, 2004

• DOI for Structural phase transitions in heavy alkali metal under pressure

Oxidation of plutonium dioxide

Korzhavyi, P. A.; Vitos, Levente; Andersson, D. A.; Johansson, Börje

Part of Nature Materials, p. 225, 2004

Austenitic stainless steel from quantum mechanical calculations

Vitos, Levente; Korzhavyi, P. A.; Johansson, Börje

Part of Adv. Eng. Mat., p. 228, 2004

Bose-Einstein condensation of magnetoexcitons in ideal two-dimensional system in a strong magnetic field

Boţan, Vitalie; Liberman, Michael; Moskalenko, Sveatoslav; Snoke, David et al.

Part of Physica B, p. 5, 2004

Electronic structure and magnetic properties of Lithium manganese spinels

Grechnev, G.E.; Ahuja, Rajeev; Johansson, Börje; Eriksson, Olle

Part of Journal of Magnetism and Magnetic Materials, p. 287-289, 2003

• DOI for Electronic structure and magnetic properties of Lithium manganese spinels

Doping-induced band gap narrowing in Si rich n- and p-type Si$_{1-x}$Ge$_x$

van Teeffelen, S.; Persson, C.; Eriksson, Olle; Johansson, Börje

Part of Journal of Physics: Condensed Matter, p. 489, 2003

• DOI for Doping-induced band gap narrowing in Si rich n- and p-type Si$_{1-x}$Ge$_x$

Conductance of a disordered double quantum wire in a magnetic field: Boundary roughness scattering

Arapan, Sergiu; Korepov, Sveatoslav; Liberman, Michael; Johansson, Börje

Part of PHYSICAL REVIEW B, p. 115328, 2003

• DOI for Conductance of a disordered double quantum wire in a magnetic field: Boundary roughness scattering

Theory of strongly correlated electron systems: Hubbard-Anderson models from an exact Hamiltonian, and perturbation theory near the atomic limit within a nonorthogonal basis set

Sandalov, Igor; Johansson, Börje; Eriksson, Olle

Part of International Journal of Quantum Chemistry, p. 113, 2003

• DOI for Theory of strongly correlated electron systems: Hubbard-Anderson models from an exact Hamiltonian, and perturbation theory near the atomic limit within a nonorthogonal basis set

A theoretical and experimental study of the lithiation of η'-Cu₆Sn₅ in a lithium-ion battery

Sharma, Sangeeta; Fransson, Linda; Sjöstedt, Elisabeth; Nordström, Lars et al.

Part of Journal of the Electrochemical Society, 2003

• DOI for A theoretical and experimental study of the lithiation of η'-Cu₆Sn₅ in a lithium-ion battery

Crystallographic structures of PbWO4

Li, S.; Ahuja, Rajeev; Wang, Y.; Johansson, Börje

Part of High Pressure Research, p. 343, 2003

Iron-Silica Interaction at Extreme Conditions and the Nature of the Electrically Conducting Layer at the base of Earth's Mantle

Dubrovinsky, L; Dubrovinskaia, N; Langenhorst, F; Dobson, D et al.

Part of Nature, p. 58-61, 2003

Stainless steel optimization from quantum mechanical calculations

Vitos, Levente; Korzhavyi, P A; Johansson, Börje

Part of Nature Materials, p. 25-28, 2003

Chemical composition-elastic property maps of austenitic stainless steels

Johansson, Börje; Vitos, Levente; Korzhavyi, P A

Part of Solid State Sciences, p. 931-936, 2003

Modeling the actinides with disordered local moments

Niklasson, A. M. N.; Wills, J. M.; Katsnelson, M. I.; Abrikosov, I. A. et al.

Part of Physical Review B, p. 235105, 2003

Raman- and infrared-active phonons in superconducting and non-supercoducting rare-earth transition-metal borocarbides from full-potential calculations

Ravindran, Ponnia; Kjekshus, undefined; Fjellvåg, undefined; Puschnig, Peter et al.

Part of Physical Review B, p. 104507, 2003

Structure of the P vacancy on the InP(110) surface from first principles

Qian, Meichun; Göthelid, Mats; Johansson, Börje; Mirbt, Susanne

Part of Physical Review B, 2003

First-principles calculations of the magnetic anisotropy energy of Fe-V multilayers

Le Bacq, O; Eriksson, Olle; Johansson, Börje; James, P et al.

Part of Phys. Rev. B, 2002

• DOI for First-principles calculations of the magnetic anisotropy energy of Fe-V multilayers

Theoretical investigation of the isomer shift of InSb under pressure

Sharma, Sangeeta; Dewhurst, J.K.; Nordström, Lars; Johansson, Börje

Part of J. Phys. Cond Matt., p. 3537, 2002

H-point vibration: precise solution of Mo, Fe and Na

Wang, Y; Ahuja, Rajeev; Eriksson, Olle; Johansson, Börje et al.

Part of J.Phys. Cond. Matt., 2002

Bonding and elastic properties of superconducting MgB$_2$

Osorio-Guillen, J.M.; Simak, S.I.; Wang, Y.; Johansson, Börje et al.

Part of Solid State Communications, p. 257-262, 2002

Bonding and elastic properties of superconducting MgB2

Osorio-Guillén, J. M.; Simak, S. I.; Wang, Y.; Johansson, Börje et al.

Part of Sol. Stat. Comm., p. 257, 2002

Origin of octahedral tilting in orthorhombic perovskites

Magyari-Kope, B; Vitos, Levente; Johansson, Börje; Kollar, J

Part of Phys. Rev. B, 2002

Elastic property maps of austenitic stainless steels - article no.155501

Vitos, Levente; Korzhavyi, PA; Johansson, Börje

Part of Physical Review Letters, p. 155501, 2002

Low-temperature crystal structure of CaSiO_3 perovskite

Magyari-Kope, B; Vitos, Levente; Grimvall, G; Johansson, Börje et al.

Part of Phys. Rev. B, p. 193107, 2002

Model structure of perovskites: cubic-orthorhombic phase transition

Magyari-Kope, B; Vitos, Levente; Johansson, Börje; Kollar, J

Part of Comp. Mat. Sci., p. 615-621, 2002

Theoretical study of the high pressure structure of ScAlO_3 perovsikte

Magyari-Kope, B; Vitos, Levente; Johansson, Börje; Kollar, J

Part of Journal of Geophysical Research, 2002

Modeling of alloy steels

Vitos, Levente; Korzhavyi, P A; Johansson, Börje

Part of Materials Today: Review Features, 2002

Stabilization of charge-density waves in 1T-TaX2 (X=S,Se,Te): first-principles total energy calculations

Sharma, S.; Nordström, Lars; Johansson, Börje

Part of Phys. Rev. B, p. 195101, 2002

Atomic and electronic properties on the In-group-V (110) anion vacancy surfaces

Qian, Meichun; Göthelid, Mats; Johansson, Börje; Mirbt, Susanne

Part of Physical Review B, p. 155326, 2002

Polarization-dependent soft-x-ray absorption of highly oriented ZnO microrod arrays

Guo, J H; Vayssieres, L; Persson, C; Ahuja, R et al.

Part of Journal of Physics-Condensed Matter, p. 6969-6974, 2002

Probing surface states of Cu/Ni thin films using x-ray absorption spectroscopy

Karis, O; Magnuson, Martin; Wiell, T; Weinelt, M et al.

Part of Physical Review B Condensed Matter, 2001

• DOI for Probing surface states of Cu/Ni thin films using x-ray absorption spectroscopy
• Download full text (pdf) of Probing surface states of Cu/Ni thin films using x-ray absorption spectroscopy

Anisotropic lattice distortions in random alloys from first-principles theory - art. no. 156401

Vitos, Levente; Abrikosov, IA; Johansson, Börje

Part of PHYSICAL REVIEW LETTERS, p. 6401-+ Language: English, 2001

Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108

Skorodumova, Natalia V.; Ahuja, Rajeev; Simak, SI; Abrikosov, IA et al.

Part of PHYSICAL REVIEW B, p. 5108-+ Language: English, 2001

Phonons and Electron-Phonon Interaction Calculated by Linear-Response Theory within the LAPW method

Kouba, Robert; Taga, Adrian; Ambrosch-Draxl, Claudia; Nordström, Lars et al.

Part of Physical Review B, p. 186306, 2001

Metal surfaces: Surface, step and kink formation energies

Kollar, J; Vitos, Levente; Johansson, Börje; Skriver, HL

Part of Physica Status Solidi (B), p. 405-418, 2000

Application of the exact muffin-tin orbitals theory: the spherical cell approximation

Vitos, Levente; Skriver, HL; Johansson, Börje; Kollar, J

Part of COMPUTATIONAL MATERIALS SCIENCE, p. 24-38 Language: English, 2000

Local kinetic-energy density of the Airy gas - art. no. 052511

Vitos, Levente; Johansson, Börje; Kollar, J.; Skriver, H.L.

Part of PHYSICAL REVIEW A, p. 2511-+ Language: English, 2000

Exchange energy in the local Airy gas approximation

Vitos, Levente; Johansson, Börje; Kollar, J.; Skriver, H.L.

Part of PHYSICAL REVIEW B, p. 10046-10050 Language: English, 2000

Size-dependent paramagnetic-ferromagnetic phase transition in palladium clusters

Vitos, Levente; Johansson, Börje; Kollar, J

Part of PHYSICAL REVIEW B, 2000

Stability of fcc (110) transition and noble metal surfaces

Vitos, Levente; Johansson, Börje; Skriver, HL; Kollar, J

Part of COMPUTATIONAL MATERIALS SCIENCE, p. 156-159 Language: English, 2000

Calculated trends of the magnetostriction coefficient of 3d alloys from first principles

James, P; Eriksson, Olle; Hjortstam, O; Johansson, Börje et al.

Part of APPLIED PHYSICS LETTERS, p. 915-917, 2000

Non-collinear states in magnetic sensors

Taga, A; Nordström, Lars; James, P; Johansson, Börje et al.

Part of NATURE, p. 280-282 Language: English, 2000

On the non-orthogonality problem in the description of quantum devices

Fransson, Jonas; Eriksson, Olle; Johansson, Börje; Sandalov, Igor

Part of Physica. B, Condensed matter, p. 28-30, 1999

• DOI for On the non-orthogonality problem in the description of quantum devices

Theoretical studies of substitutional impurities in molybdenum carbide

Hugosson, Håkan W.; Nordström, Lars; Jansson, Ulf; Johansson, Börje et al.

Part of Physical Review B Condensed Matter, p. 15123-15130, 1999

• DOI for Theoretical studies of substitutional impurities in molybdenum carbide

Crystal Field Excitations as Quasi-Particles

Brooks, Michael S. S.; Eriksson, Olle; Wills, J. M.; Colarieti-Tosti, M. et al.

Part of Psi-k Scientific Highlights, 1999

Calculated properties of surface and subsurface nickel monolayers on copper

Pourovskii, L.V.; Skorodumova, Natalia V.; Vekilov, Yu.Kh.; Johansson, Börje et al.

Part of Surface Science, p. 111, 1999

Theoretical study of structural and electronic properties of VHx

Andersson, Per H.; Fast, Lars; Nordström, Lars; Johansson, Börje et al.

Part of Physical Review B Condensed Matter, p. 5230-5235, 1998

• DOI for Theoretical study of structural and electronic properties of VHx

Surface energies and magnetic properties of Ni monolayer on Cu (001) substrate

Pourovskii, L.V.; Abrikosov, I.A.; Skorodumova, Natalia V.; Johansson, Börje et al.

Part of Physics of Low-Dimimension Structures, p. 133, 1998

Experimental and theoretical identification of a new high-pressure phase of silica

Dubrovinsky, LS; Saxena, SK; Lazor, P; Ahuja, R et al.

Part of NATURE, p. 362-365, 1997

Relativistic Effects Driven Structural Phase Transition in Gold at High Pressure

Dubrovinsky, L.; Dubrovinskaia, N.; S. de Almeida, J.; Luo, Wei et al.

Part of Nature

First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride

Andersson, D. A.; Korzhavyi, P. A.; Johansson, Börje

Part of Calphad, p. 543-565, 2008

• DOI for First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride

Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study

Isaev, Eyvaz I.; Simak, S. I.; Abrikosov, I. A.; Ahuja, Rajeev et al.

Part of Journal of Applied Physics, p. 123519, 2007

• DOI for Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study

Effect of the boundary roughness on the conductance of double quantum wire in a magnetic field

Arapan, Sergiu; Korepov, Sveatoslav; Liberman, Michael; Johansson, Börje

Part of EUROPHYSICS LETTERS, p. 239-245, 2003

Coherent Potential Approximation within the Exact Muffin-Tin Orbitals Theory

Vitos, Levente; Abrikosov, Igor; Johansson, Börje

Part of Complex Inorganic Solids. Structural, Stability, and Magnetic properties of Alloys, p. 339-352, Springer Verlag Berlin, 2005

Ab initio study of stability of surfaces and nanostructures

Kollar, J; Vitos, Levente; Johansson, Börje

Part of Atomistic Aspects of Epitaxial Growth, p. 327-335, 2002

The orthorhombic phase of CaSiO_ perovskite

Magyari-Kope, B; Vitos, Levente; Grimvall, G; Johansson, Börje et al.

Part of Mat. Res. Soc. Symp. Proc. Vol 718, 2002

Theoretical studies of substoichiometric MoC_(1-x)

Hugosson, H.W.; Nordström, Lars; Jansson, U.; Johansson, Börje et al.

Part of Proceedings of the International Conference on Solid-SolidPhase Transformations '99, 1999

Fully relativistic implementation of the Exact MT-orbitals method

Pourovskii, L.V.; Ruban, A.V.; Vitos, Levente; Ebert, H. et al.

Large magnetocrystalline anisotropy in bilayer transition metal phases from first-principles full-potential calculations - art. no. 144409

Ravindran, P; Kjekshus, A; Fjellvag, H; James, P et al.

Part of PHYSICAL REVIEW B, p. 4409-+ Language: English, 2001