Börje Johansson

Publikationer

Senaste publikationer

• 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-O₂ and Na-O₂ batteries (2020)
• Elastic properties of 4d transition metal alloys (2019)

Alla publikationer

Artiklar

• 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-O₂ and Na-O₂ 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 Fe₂P_1-xT_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 c₄₄ 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 Ge₂Sb₂Te₅ 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'-Cu₆Sn₅ 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

Kapitel

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

Konferenser

• The orthorhombic phase of CaSiO_ perovskite (2002)
• Theoretical studies of substoichiometric MoC_(1-x) (1999)