Börje Johansson

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

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
• Download full text (pdf) of Temperature dependence of (111) and (110) ceria surface energy

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

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

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 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

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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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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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

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

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

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

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

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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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

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

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

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

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

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

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

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

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

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

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

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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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

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

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 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

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

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

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

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)

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

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

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)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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
• Download full text (pdf) of Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions

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

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

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

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, Basic research, p. 2087-2090, 2011

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Itinerant f-electron elements

Johansson, Börje; Li, Sa

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

• DOI for Itinerant f-electron elements

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

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

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

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

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

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

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

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

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

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

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

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 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Evidence of large magnetostructural effects in austenitic stainless steels

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

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

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

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

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

Melting and critical superheating

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

Part of Phys. Rev. B, 2006

Random conductivity of delta-Bi2O3 films

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

Part of Applied Physics Letters, 2005

• DOI for Random conductivity of delta-Bi2O3 films

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

Structural phase transitions in brookite-type TiO2 under high pressure

Luo, Wei; Ahuja, Rajeev; Johansson, Börje

Part of Solid State Communications, p. 49, 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

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 elastic properties of solid He under pressure

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

Part of Physical Review B, p. 172102, 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

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

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

High-pressure melting of MgSiO3

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

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

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

Carbon in iron phases under high pressure

Huang, Lunmei; Skorodumova, Natalia; Belonoshko, Anatoly; Johansson, Börje et al.

Part of Geophysical Research Letters, 2005

• DOI for Carbon in iron phases under high pressure

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

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

A High-Pressure Structure in Curium Linked to Magnetism

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

Part of Science, p. 110, 2005

Invar anomaly in ordered fcc Fe-Pt alloys

Khmelevskyi, S.; Johansson, Börje

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

Mean-field potential calculations of shock-compressed porous carbon

Wang, Y; Johansson, Börje; Ahuja, Rajeev

Part of Physical Review B, 2005

Diamagnetism in quasicrystals

Vekilov, YK; Isaev, EV; Johansson, Börje

Part of Solid State Communications, p. 473, 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

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

Olovsson, Weine; 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

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

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

Austenitic stainless steel from quantum mechanical calculations

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

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

Oxidation of plutonium dioxide

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

Part of Nature Materials, p. 225, 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

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

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

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

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

Electronic structure and magnetic properties of Lithium manganese spinels

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

Part of J.Magn. Magn. Matt., p. 285, 2003

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

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

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$_x$

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, Borje; 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

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

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 MgB2

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

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

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

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

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

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

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

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

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