# Börje Johansson

Professor at Department of Physics and Astronomy; Materials Theory

- Telephone:
- +46 18 471 36 23
- Mobile phone:
- +46 70 417 54 52
- E-mail:
- borje.johansson@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Lägerhyddsvägen 1
- Postal address:
- Box 516

751 20 UPPSALA

More information is available to staff who log in.

## Publications

### Recent publications

- Temperature dependence of (111) and (110) ceria surface energy (2023)
- Theoretical analysis of electrochromism of Ni-deficient nickel oxide - from bulk to surfaces (2023)
- Altering the reactivity of pristine, N- and P-doped graphene by strain engineering (2020)
- Theoretical analysis of doped graphene as cathode catalyst in Li-O
_{2}and Na-O_{2}batteries (2020) - Elastic properties of 4d transition metal alloys (2019)

### All publications

#### Articles

- Temperature dependence of (111) and (110) ceria surface energy (2023)
- Theoretical analysis of electrochromism of Ni-deficient nickel oxide - from bulk to surfaces (2023)
- Altering the reactivity of pristine, N- and P-doped graphene by strain engineering (2020)
- Theoretical analysis of doped graphene as cathode catalyst in Li-O
_{2}and Na-O_{2}batteries (2020) - Elastic properties of 4d transition metal alloys (2019)
- Sodium storage via single epoxy group on graphene (2019)
- First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys (2019)
- Atomically Layered and Ordered Rare-Earth
*i*-MAX Phases (2019) - Structural and electronic properties of V2O5 and their tuning by doping with 3d elements - modelling using the DFT plus U method and dispersion correction (2018)
- Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping (2018)
- The surface energy and stress of metals (2018)
- Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support (2018)
- Atomic adsorption on graphene with a single vacancy (2018)
- Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals (2018)
- Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals (2017)
- Functionalized graphene for sodium battery applications (2017)
- Improved Finnis-Sinclair potential for vanadium-rich V-Ti-Cr ternary alloys (2017)
- Physical mechanism of delta-delta '-epsilon phase stability in plutonium (2017)
- Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations (2017)
- Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations (2016)
- Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy (2016)
- Generalized stacking fault energy of gamma-Fe (2016)
- Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys (2016)
- Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron (2016)
- Standard model of the rare earths analyzed from the Hubbard I approximation (2016)
- Magnetism and exchange interaction of small rare-earth clusters (2016)
- Atomic long-range order effects on Curie temperature and adiabatic spin-wave dynamics in strained Fe-Co alloy films (2016)
- Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys (2015)
- Theoretical investigation of the magnetic and structural transitions of Ni-Co-Mn-Sn metamagnetic shape-memory alloys (2015)
- Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys (2015)
- Tensile strain-induced softening of iron at high temperature (2015)
- Valence and spectral properties of rare-earth clusters (2015)
- Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory (2015)
- Thermal surface free energy and stress of iron (2015)
- Gluing together metallic and covalent layers to form Ru2C under ambient conditions (2015)
- Elastic constants of random solid solutions by SQS and CPA approaches (2015)
- Ab initio prediction of the mechanical properties of alloys (2015)
- Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys (2015)
- Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels (2014)
- Influence of manganese on the bulk properties of Fe-Cr-Mn alloys (2014)
- Theory for plasticity of face-centered cubic metals (2014)
- Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy (2014)
- Generalized stacking fault energies of alloys (2014)
- Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys (2014)
- Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface (2014)
- Ab initio calculations of elastic properties of Fe-Cr-W alloys (2014)
- Anomalous elastic hardening in Fe-Co alloys at high temperature (2014)
- Structural investigation of californium under pressure (2013)
- 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 (2013)
- The effect of Al on the 475 degrees C embrittlement of Fe-Cr alloys (2013)
- Ideal strength of random alloys from first principles (2013)
- First-principles study of fcc-Ag/bcc-Fe interfaces (2013)
- Magnetic properties and temperature-dependent half-metallicity of Co2Mn(Ga(1-x)Z(x)) (Z = Si, Ge, Sn) from first-principles calculation (2013)
- Large magneto-chemical-elastic coupling in highly magnetostrictive Fe-Ga alloys (2013)
- Adhesion of the iron-chromium oxide interface from first-principles theory (2013)
- Surface parameters of ferritic iron-rich Fe-Cr alloy (2013)
- The effect of long-range order on the elastic properties of Cu3Au (2013)
- Ab initio investigation of the elastic properties of Ni3Fe (2013)
- Elastic anomalies in Fe-Cr alloys (2013)
- Tetragonality of carbon-doped ferromagnetic iron alloys (2012)
- Influence of the cluster dimensionality on the binding behavior of CO and O(2) on Au(13) (2012)
- Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys (2012)
- Microscopic theory of magnetism in the magnetocaloric material Fe
_{2}P_{1-x}T_{x}(T = B and Si) (2012) - Magnetic exchange interactions in B-, Si-, and As-doped Fe2P from first-principles theory (2012)
- Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions (2012)
- Exploring monovalent copper compounds with oxygen and hydrogen (2012)
- Formation and destabilization of Ga interstitials in GaAsN (2012)
- Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study (2012)
- Elastic properties of vanadium-based alloys from first-principles theory (2012)
- Lattice Dynamics and Superconductivity in Cerium at High Pressure (2012)
- Determining the minimum grain size in severe plastic deformation process via first-principles calculations (2012)
- Phase stability of Ni-2(Mn1-xFex)Ga (2012)
- Self-consistent supercell approach to alloys with local environment effects (2012)
- Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate (2012)
- Stainless Steel Alloys from First-principles Theory (2012)
- First-principles study of solid-solution hardening in steel alloys (2012)
- Elastic parameters of paramagnetic iron-based alloys from first-principles calculations (2012)
- The Bain path of paramagnetic Fe-Cr based alloys (2011)
- Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys (2011)
- Model for diffusion at the microcanonical superheating limit from atomistic computer simulations (2011)
- SearchFill (2011)
- Density functional study of vacancies and surfaces in metals (2011)
- Phonons of the anomalous element cerium (2011)
- Surface core-level shifts on Ge(111)c(2 x 8) (2011)
- Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions (2011)
- Interplay between temperature and composition effects on the martensitic transformation in Ni(2+x)Mn(1-x)Ga alloys (2011)
- Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles (2011)
- Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels (2011)
- Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys (2011)
- First-principles investigations of the five-layer modulated martensitic structure in Ni(2)Mn(Al(x)Ga(1-x)) alloys (2011)
- Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy (2011)
- 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 (2011)
- Surface properties of 3d transition metals (2011)
- Compressive Surface Stress in Magnetic Transition Metals (2011)
- Oxidized In-containing III-V(100) surfaces (2011)
- First-principles atomistic study of surfaces of Fe-rich Fe-Cr (2011)
- Alloying effects on the elastic parameters of ferromagnetic and paramagnetic Fe from first-principles theory (2011)
- Density-functional study of paramagnetic iron (2011)
- Unveiling the complex electronic structure of amorphous metal oxides (2011)
- Third element effect in the surface zone of Fe-Cr-Al alloys (2010)
- High temperature oxidation of Fe-Al and Fe-Cr-Al alloys (2010)
- Completeness of the exact muffin-tin orbitals (2010)
- Room temperature ferromagnetism in pristine MgO thin films (2010)
- Molecular dynamics simulation of zirconia melting (2010)
- Ab initio study of structural and magnetic properties of Si-doped Fe2P (2010)
- Magnetoelastic effects in Ni2Mn1+xGa1-x alloys from first-principles calculations (2010)
- Anomalous temperature dependence of elastic constant
*c*_{44}in V, Nb, Ta, Pd, and Pt (2010) - Atomic structure of Yb/Si(100)(2X6) (2010)
- Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces (2010)
- Bismuth-stabilized c(2X6) reconstruction on a InSb(100) substrate (2010)
- First-principles study of the elastic properties of In-Tl random alloys (2010)
- First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys (2010)
- Dehydrogenation associated with Ti catalyst in sodium alanate (2010)
- First-principles determination of the
*α-α*' interfacial energy in Fe-Cr alloys (2010) - Dynamical stability of body center cubic iron at the Earth's core conditions (2010)
- Ab initio and scanning tunneling microscopy study of an indium-terminated GaAs(100) surface (2010)
- Investigation of the Conducting Properties of a Photoswitching Dithienylethene Molecule (2010)
- First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids (2010)
- Static equation of state of bcc iron (2010)
- Single-crystal elastic constants of ferromagnetic bcc Fe-based random alloys from first-principles theory (2010)
- Theoretical elastic moduli of ferromagnetic bcc Fe alloys (2010)
- Energetics and magnetic properties of V-doped MgO bulk and (001) surface (2010)
- Tuning the surface chemistry of Fe-Cr by V doping (2009)
- Melting of Fe and Fe0.9375Si0.0625 at Earth's core pressures studied using ab initio molecular dynamics (2009)
- Ab initio calculations of elastic properties of Ru1-xNixAl superalloys (2009)
- Assessing common density functional approximations for the ab initio description of monovacancies in metals (2009)
- Ab initio study of the elastic anomalies in Pd-Ag alloys (2009)
- Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations (2009)
- Itinerant f-electron elements (2009)
- Magnetism-driven anomalous surface alloying between Cu and Cr (2009)
- Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core (2009)
- Rare earth elements in alpha-Ti (2009)
- Ab initio study of the phase stability in paramagnetic duplex steel alloys (2009)
- Stability and structure of rare-earth metal and Ba-induced reconstructions on a Si(100) surface (2009)
- Core-level shifts of InP(100)(2 x 4) surface (2009)
- Electronic and elastic properties of CaF2 under high pressure from ab initio calculations (2009)
- Formation of Large Voids in the Amorphous Phase-Change Memory Ge
_{2}Sb_{2}Te_{5}Alloy (2009) - Large magnetoelastic effects in paramagnetic stainless steels from first principles (2009)
- Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys (2009)
- First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride (2008)
- Elastic anisotropy of Earth's inner core (2008)
- Formation of high- and low-density clusters in a 1D system (2008)
- High-pressure melting curve of hydrogen (2008)
- Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory (2008)
- Phase stability and elastic modulus of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations (2008)
- Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces (2008)
- Calculation of surface core-level shifts within complete screening (2008)
- Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces (2008)
- First-principles calculations of the electronic structure and pressure-induced magnetic transition in siderite FeCO3 (2008)
- Elemental engineering (2008)
- Fast crystallization of chalcogenide glass for rewritable memories (2008)
- Density of electronic states in gold nanoclusters pulsed laser deposited on HOPG (2008)
- Stacking fault energy and magnetism in austenitic stainless steels (2008)
- Exceptional surface stability in late transition metal alloys driven by lattice strain (2008)
- Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt (2008)
- Modeling of CeO2, Ce2O3, and CeO2-x in the LDA plus U formalism (2007)
- Redox properties of CeO2-MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations (2007)
- Properties of the fcc Lennard-Jones crystal model at the limit of superheating (2007)
- Origin of the low rigidity of the Earth's inner core (2007)
- Observation of electron localization in rough gold nanoclusters on the graphite surface (2007)
- Body-centered cubic iron-nickel alloy in Earth's core (2007)
- The unique high-pressure behavior of curiurn probed further using alloys (2007)
- Effect of Zr on the properties of (TiZr)Ni alloys from first-principles calculations (2007)
- Predicting hardness of covalent/ionic solid solution from first-principles theory (2007)
- Phonon related properties of transition metals, their carbides, and nitrides (2007)
- Dynamical stability of Fe-H in the Earth's mantle and core regions (2007)
- The actinides - a beautiful ending of the Periodic Table (2007)
- Surface core-level shift of Pd at the AgcPd1-c(111) surface (2007)
- Temperature dependent elastic properties of alpha-beryllium from first principles (2007)
- Structural stability of beta-beryllium (2007)
- High-pressure behavior of phosphorus from first principles calculations (2007)
- Ab initio investigation of magnetic ordering and spin-glass transition in Cu-rich Cu-Mn systems (2007)
- Surface core-level shifts of GaAs(100)(2x4) from first principles (2007)
- Theoretical evidence of the compositional threshold behavior of FeCr surfaces (2007)
- Ab initio study of electronic and structural properties of gold nanowires with light-element impurities (2007)
- Elastic constants and high-pressure structural transitions in lanthanum monochalcogenides from experiment and theory (2007)
- High-pressure structural, elastic, and electronic properties of the scintillator host material KMgF3 (2007)
- High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy (2006)
- Optimization of ionic conductivity in doped ceria (2006)
- Xenon melting (2006)
- Stability of the body-centered-tetragonal phase of Fe at high pressure (2006)
- Melting and critical superheating (2006)
- Diffusion and particle mobility in 1D system (2006)
- Understanding mixed valent materials (2006)
- Electron transport in stretched monoatomic gold wires (2006)
- Thermaelastic properties of ramdom alloys from first-principles theory (2006)
- Thermo-elastic properties of random alloys from first-principles theory (2006)
- Point defects on the (110) surfaces of InP, InAs, and InSb (2006)
- Surface relaxation and surface stress of $4d$ transition metals (2006)
- Magnetism of (FeCo)Si alloys: Extreme sensitivity on crystal structure (2006)
- The chemical potential in surface segregation calculations: AgPd alloys (2006)
- Evidence of large magnetostructural effects in austenitic stainless steels (2006)
- An atomistic approach to the initiation mechanism of galling (2006)
- Phase transformations between garnet and perovskite phases in the Earth's mantle: A theoretical study (2006)
- Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory (2006)
- Thermodynamics of structural vacancies in titanium monoxide from first-principles calculations (2005)
- Smearing of shock front in liquid deuterium at high impact velocities (2005)
- High-pressure melting of MgSiO3 (2005)
- Dielectric liquid phase of Bose-Einstein condensed magnetoexcitons in a double quantum well (2005)
- Beating the miscibility barrier between iron and magnesium by high-pressure alloying (2005)
- Polarization-dependent soft-x-ray absorption of a highly oriented ZnO microrod-array (2005)
- A High-Pressure Structure in Curium Linked to Magnetism (2005)
- Carbon in iron phases under high pressure (2005)
- Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides (2005)
- Invar anomaly in ordered fcc Fe-Pt alloys (2005)
- Surface Energy and Stress Release by Layer Relaxation (2005)
- Structural phase transitions in brookite-type TiO2 under high pressure (2005)
- Ab initio calculation of elastic properties of solid He under pressure (2005)
- Core-level shifts in fcc random alloys: A first-principles approach (2005)
- Core-level shifts for two- and three-dimensional bimetallic PdxCu1-x and PdxAg1-x alloys on Ru(0001) (2005)
- Fully relativistic implementation of the Exact MT-orbitals method (2005)
- Stability of MgCO3 structures at the lower mantle conditions (2005)
- Lenth dependence of electronic and structural properties of monoatomic gold wires (2005)
- Stability of the MgCO3 structure under lower mantle conditions (2005)
- Structural and electronic properties of the (100) surface and bulk of alkaline-earth metal oxides (2005)
- Random conductivity of delta-Bi2O3 films (2005)
- Ab initio calculation of the elastic properties of Al_{1-x}Li_x (x\le 0.20) random alloys (2005)
- Ferromagnetism in quasicrystals: Symmetry aspects (2005)
- Diamagnetism in quasicrystals (2005)
- Mean-field potential calculations of shock-compressed porous carbon (2005)
- High-pressure crystal structure studies of Fe, Ru and Os (2004)
- Bose-Einstein condensation of magnetoexcitons in ideal two-dimensional system in a strong magnetic field (2004)
- Calculation of uniaxial magnetic anisotropy energy of tetragonal and trigonal Fe, Co, and Ni (2004)
- Oxidation of plutonium dioxide (2004)
- Structural phase transitions in heavy alkali metal under pressure (2004)
- Electronic structure and magnetism of diluted magnetic semiconductors and derivatives (2004)
- Austenitic stainless steel from quantum mechanical calculations (2004)
- Effect of the boundary roughness on the conductance of double quantum wire in a magnetic field (2003)
- Conductance of a disordered double quantum wire in a magnetic field: Boundary roughness scattering (2003)
- Iron-Silica Interaction at Extreme Conditions and the Nature of the Electrically Conducting Layer at the base of Earth's Mantle (2003)
- Electronic structure and magnetic properties of Lithium manganese spinels (2003)
- Chemical composition-elastic property maps of austenitic stainless steels (2003)
- Crystallographic structures of PbWO4 (2003)
- Modeling the actinides with disordered local moments (2003)
- Structure of the P vacancy on the InP(110) surface from first principles (2003)
- Raman- and infrared-active phonons in superconducting and non-supercoducting rare-earth transition-metal borocarbides from full-potential calculations (2003)
- 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 (2003)
- A theoretical and experimental study of the lithiation of
*η'*-Cu_{6}Sn_{5}in a lithium-ion battery (2003) - Doping-induced band gap narrowing in Si rich n- and p-type Si$_{1-x}$Ge$_x$ (2003)
- Stainless steel optimization from quantum mechanical calculations (2003)
- Polarization-dependent soft-x-ray absorption of highly oriented ZnO microrod arrays (2002)
- First-principles calculations of the magnetic anisotropy energy of Fe-V multilayers (2002)
- Low-temperature crystal structure of CaSiO_3 perovskite (2002)
- Theoretical study of the high pressure structure of ScAlO_3 perovsikte (2002)
- Origin of octahedral tilting in orthorhombic perovskites (2002)
- Model structure of perovskites: cubic-orthorhombic phase transition (2002)
- Bonding and elastic properties of superconducting MgB$_2$ (2002)
- Bonding and elastic properties of superconducting MgB2 (2002)
- Atomic and electronic properties on the In-group-V (110) anion vacancy surfaces (2002)
- Stabilization of charge-density waves in 1T-TaX2 (X=S,Se,Te): first-principles total energy calculations (2002)
- Theoretical investigation of the isomer shift of InSb under pressure (2002)
- Modeling of alloy steels (2002)
- Elastic property maps of austenitic stainless steels - article no.155501 (2002)
- H-point vibration: precise solution of Mo, Fe and Na (2002)
- Probing surface states of Cu/Ni thin films using x-ray absorption spectroscopy (2001)
- Phonons and Electron-Phonon Interaction Calculated by Linear-Response Theory within the LAPW method (2001)
- Large magnetocrystalline anisotropy in bilayer transition metal phases from first-principles full-potential calculations - art. no. 144409 (2001)
- Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108 (2001)
- Anisotropic lattice distortions in random alloys from first-principles theory - art. no. 156401 (2001)
- Calculated trends of the magnetostriction coefficient of 3d alloys from first principles (2000)
- Metal surfaces: Surface, step and kink formation energies (2000)
- Non-collinear states in magnetic sensors (2000)
- Size-dependent paramagnetic-ferromagnetic phase transition in palladium clusters (2000)
- Local kinetic-energy density of the Airy gas - art. no. 052511 (2000)
- Exchange energy in the local Airy gas approximation (2000)
- Stability of fcc (110) transition and noble metal surfaces (2000)
- Application of the exact muffin-tin orbitals theory: the spherical cell approximation (2000)
- Crystal Field Excitations as Quasi-Particles (1999)
- On the non-orthogonality problem in the description of quantum devices (1999)
- Theoretical studies of substitutional impurities in molybdenum carbide (1999)
- Calculated properties of surface and subsurface nickel monolayers on copper (1999)
- Theoretical study of structural and electronic properties of VHx (1998)
- Surface energies and magnetic properties of Ni monolayer on Cu (001) substrate (1998)
- Experimental and theoretical identification of a new high-pressure phase of silica (1997)
- Relativistic Effects Driven Structural Phase Transition in Gold at High Pressure
- Fully relativistic implementation of the Exact MT-orbitals method

#### Chapters

- Coherent Potential Approximation within the Exact Muffin-Tin Orbitals Theory (2005)
- Ab initio study of stability of surfaces and nanostructures (2002)