# Olle Eriksson

Professor at Department of Physics and Astronomy; Materials Theory

- Telephone:
- +46 18 471 36 25
- Mobile phone:
- +46 70 425 07 77
- E-mail:
- olle.eriksson@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Lägerhyddsvägen 1
- Postal address:
- Box 516

751 20 UPPSALA

Professor at Department of Physics and Astronomy; Materials Theory; Materialteori

- Telephone:
- +46 18 471 36 25
- Mobile phone:
- +46 70 425 07 77
- E-mail:
- olle.eriksson@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Lägerhyddsvägen 1
- Postal address:
- Box 516

751 20 UPPSALA

More information is available to staff who log in.

## Biography

### Research Interests

First principles calculations of bulk and surfaces, including magnetism and chemical bonding. Methods of use are based on full-potential implementations of density functional theory, dynamical mean-field theory, and self-interaction correction. Calculations of finite temperature magnetism including Monte Carlo simulations and atomistic spin-dynamics simulations. Lattice dynamics and finite temperature effects of phase stability.

### Selected Publications

- Sato et al., First-principles theory of dilute magnetic semiconductors Rev. Mod. Phys.
**82**, 1633 (2010). - Bergman et al., Magnon softening in a ferromagnetic monolayer: A first-principles spin dynamics study Phys. Rev. B
**81**, 144416 (2010). - Sanyal et al., Forcing Ferromagnetic Coupling Between Rare-Earth-Metal and 3d Ferromagnetic Films Phys. Rev. Lett.
**104**, 156402 (2010).

## Publications

### Recent publications

- Dzyaloshinskii-Moriya interactions, Néel skyrmions and V
_{4}magnetic clusters in multiferroic lacunar spinel GaV_{4}S_{8}(2024) - Advanced materials provide solutions towards a sustainable world (2024)
- Coupled atomistic spin-lattice simulations of ultrafast demagnetization in 3d ferromagnets (2024)
- Two-dimensional heavy fermions in the van der Waals metal CeSiI (2024)
- Charging behavior of ZnMn
_{2}O_{4}and LiMn_{2}O_{4}in a zinc- and lithium-ion battery (2024)

### All publications

#### Articles

- Dzyaloshinskii-Moriya interactions, Néel skyrmions and V
_{4}magnetic clusters in multiferroic lacunar spinel GaV_{4}S_{8}(2024) - Advanced materials provide solutions towards a sustainable world (2024)
- Coupled atomistic spin-lattice simulations of ultrafast demagnetization in 3d ferromagnets (2024)
- Two-dimensional heavy fermions in the van der Waals metal CeSiI (2024)
- Charging behavior of ZnMn
_{2}O_{4}and LiMn_{2}O_{4}in a zinc- and lithium-ion battery (2024) - Transmon probe for quantum characteristics of magnons in antiferromagnets (2023)
- Tuneable 2D surface Bismuth incorporation on InAs nanosheets (2023)
- Unraveling the connection between high-order magnetic interactions and local-to-global spin Hamiltonian in noncollinear magnetic dimers (2023)
- Stable Sulfuric Vapor Transport and Liquid Sulfur Growth on Transition Metal Dichalcogenides (2023)
- Investigation of the metastable spinodally decomposed magnetic CrFe-rich phase in Al doped CrFeCoNi alloy (2023)
- On the structural and magnetic properties of Al-rich high entropy alloys (2023)
- Site-specific atomic substitution in a giant magnetocaloric Fe
_{2}P-type system (2023) - Giant magnetocaloric effect in the (Mn,Fe)NiSi-system (2023)
- Magnetic circular dichroism in the dd excitation in the van der Waals magnet CrI3 probed by resonant inelastic x-ray scattering (2023)
- Magnetism in AV
_{3}Sb_{5}(A = Cs, Rb, and K) (2023) - Magnetic properties of NdFe11Ti and YFe11Ti, from experiment and theory (2023)
- Combinatorial design of partial ordered Al-Cr-Mn-Co medium-entropy alloys for room temperature magnetic refrigeration applications (2023)
- Atom-specific magnon-driven ultrafast spin dynamics in Fe1-xNix alloys (2023)
- Magnetism in AV3Sb5 (A = Cs, Rb, K) (2023)
- Robustness of Trion State in Gated Monolayer MoSe
_{2}under Pressure (2023) - A 2D Bismuth-Induced Honeycomb Surface Structure on GaAs(111) (2023)
- Tunable phonon-driven magnon-magnon entanglement at room temperature (2023)
- Influence of nonlocal damping on magnon properties of ferromagnets (2023)
- High-Temperature Mechanical and Dynamical Properties of gamma-(U,Zr) Alloys (2023)
- Resistive switching in graphene (2023)
- Correlated quantum dynamics of graphene clusters (2023)
- Optically controlling the competition between spin flips and intersite spin transfer in a Heusler half-metal on sub-100-fs time scales (2023)
- Surface Termination-Enhanced Magnetism at Nickel Ferrite/2D Nanomaterial Interfaces (2023)
- Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4 (2023)
- Quantitative theory of magnetic interactions in solids (2023)
- The role of pressure-induced stacking faults on the magnetic properties of gadolinium (2023)
- Stable and metastable rare-earth-free permanent magnets from a database of predicted crystal structures (2023)
- Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search (2023)
- Metaheuristic conditional neural network for harvesting skyrmionic metastable states (2023)
- Genetic-tunneling driven energy optimizer for spin systems (2023)
- Entanglement duality in spin-spin interactions (2022)
- Tuning skyrmions in B20 compounds by 4d and 5d doping (2022)
- Comment on "Proper and improper chiral magnetic interactions" (2022)
- Element-selective ultrafast magnetization dynamics of hybrid Stoner-Heisenberg magnets (2022)
- Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure (2022)
- Ultrafast modification of the electronic structure of a correlated insulator (2022)
- Revealing the Magnetic Structure and Properties of Mn(Co,Ge)
_{2}(2022) - Heat-conserving three-temperature model for ultrafast demagnetization in nickel (2022)
- Structural and electronic properties of the random alloy ZnSexS1-x (2022)
- Adiabatic spin dynamics and effective exchange interactions from constrained tight-binding electronic structure theory (2022)
- Thermally induced magnetic order from glassiness in elemental neodymium (2022)
- Realistic first-principles calculations of the magnetocaloric effect (2022)
- Ultrafast manipulation of the NiO antiferromagnetic order via sub-gap optical excitation (2022)
- Exchange scaling of ultrafast angular momentum transfer in 4f antiferromagnets (2022)
- Magnetic Damping in Polycrystalline Thin-Film Fe-V Alloys (2021)
- Magnon-magnon entanglement and its quantification via a microwave cavity (2021)
- In Situ Pseudopotentials for Electronic Structure Theory (2021)
- Heisenberg and anisotropic exchange interactions in magnetic materials with correlated electronic structure and significant spin-orbit coupling (2021)
- Local structural evolution in the anionic solid solution ZnSe
_{x}S_{1-x}(2021) - MnxCr0.3Fe0.5Co0.2Ni0.5Al0.3 high entropy alloys for magnetocaloric refrigeration near room temperature (2021)
- Vibrational entropy-enhanced magnetocaloric effect in Mn-rich high-entropy alloys (2021)
- Magnetocaloric properties of melt-spun MnFe-rich high-entropy alloy (2021)
- Photoelectron dispersion in metallic and insulating VO2 thin films (2021)
- Ultrafast magnetization dynamics in the half-metallic Heusler alloy Co2FeAl (2021)
- Mechanisms behind large Gilbert damping anisotropies (2021)
- Majority gate for two-dimensional ferromagnets lacking inversion symmetry (2021)
- Connection between magnetic interactions and the spin-wave gap of the insulating phase of NaOsO3 (2021)
- Antichiral ferromagnetism (2021)
- Quantifying Spin-Mixed States in Ferromagnets (2021)
- Exchange constants for local spin Hamiltonians from tight-binding models (2021)
- Alloying effect on the order-disorder transformation in tetragonal FeNi (2021)
- High-throughput compatible approach for entropy estimation in magnetocaloric materials (2021)
- Ab-initio study of the electronic structure and magnetic properties of Ce2Fe17 (2021)
- Data-driven design of a new class of rare-earth free permanent magnets (2021)
- Hierarchy of magnon mode entanglement in antiferromagnets (2020)
- Giant anisotropy of Gilbert damping in a Rashba honeycomb antiferromagnet (2020)
- First-principles Dzyaloshinskii-Moriya interaction in a non-collinear framework (2020)
- Local structure in amorphous Sm
_{x}Co_{1-x}(2020) - Localized versus itinerant character of 4f-states in cerium oxides (2020)
- Chemical ordering controlled thermo-elasticity of AlTiVCr1-xNbx high-entropy alloys (2020)
- Partial cation ordering, relaxor ferroelectricity, and ferrimagnetism in Pb(Fe1-xYbx)(2/3)W1/3O3 solid solutions (2020)
- Analysis of the linear relationship between asymmetry and magnetic moment at the
*M*edge of 3*d*transition metals (2020) - Interlayer Charge Transfer in Tin Disulphide (2020)
- Self-induced spin glass state in elemental and crystalline neodymium (2020)
- Magnetic two-dimensional electron liquid at the surface of Heusler semiconductors (2020)
- Coexistence of Superconductivity and Charge Density Waves in Tantalum Disulfide (2020)
- Direct Writing of Lateral Fluorographene Nanopatterns with Tunable Bandgaps and Its Application in New Generation of Moiré Superlattice (2020)
- Multiscale approach for magnetization dynamics (2020)
- Localized surface electromagnetic waves in CrI3-based magnetophotonic structures (2020)
- Measuring the Intra-Atomic Exchange Energy in Rare-Earth Adatoms (2020)
- Nonreciprocal spin pumping damping in asymmetric magnetic trilayers (2020)
- Soft X-Ray Magnetic Circular Dichroism of Vanadium in the Metal-Insulator Two-Phase Region of Paramagnetic V2O3 Doped with 1.1% Chromium (2020)
- Equation of motion and the constraining field in ab initio spin dynamics (2020)
- Direct light-induced spin transfer between different elements in a spintronic Heusler material via femtosecond laser excitation (2020)
- Pressure effect on the order-disorder transformation in L1(0) FeNi (2020)
- High-throughput and data-mining approach to predict new rare-earth free permanent magnets (2020)
- An ab initio perspective on scanning tunneling microscopy measurements of the tunable Kondo resonance of the TbPc2 molecule on a gold substrate (2020)
- Oxygen vacancy in ZnO-w phase (2020)
- Influence of antiphase boundary of the MnAl tau-phase on the energy product (2019)
- Spin polaronics (2019)
- Multi-polaron solutions, nonlocal effects and internal modes in a nonlinear chain (2019)
- Atomic photoionization cross sections beyond the electric dipole approximation (2019)
- Photoelectron Spectroscopy of Molecules Beyond the Electric Dipole Approximation (2019)
- Ligand effects on the linear response Hubbard U (2019)
- General method for atomistic spin-lattice dynamics with first-principles accuracy (2019)
- Europium Cyclooctatetraene Nanowire Carpets (2019)
- Cation ordering, ferrimagnetism and ferroelectric relaxor behavior in Pb(Fe1-xScx)(2/3)W1/3O3 solid solutions (2019)
- Charge disproportionate antiferromagnetism at the verge of the insulator-metal transition in doped LaFeO3 (2019)
- Database of novel magnetic materials for high-performance permanent magnet development (2019)
- Peculiar magnetic states in the double perovskite Nd2NiMnO6 (2019)
- Intrinsic magnetic properties of SmFe12-xVx alloys with reduced V-concentration (2019)
- Self-organizing maps as a method for detecting phase transitions and phase identification (2019)
- Density Functional Theory description of the order-disorder transformation in Fe-Ni (2019)
- Tuning the magnetocrystalline anisotropy of Fe3Sn by alloying (2019)
- Electronic specific heat coefficient and magnetic properties of Y(Fe1-xCox)(2) Laves phases (2019)
- Hexagonal Ti2B2 monolayer (2018)
- Searching for materials with reduced dimension (2018)
- Mapping the magnetic transition temperatures for medium- and high-entropy alloys (2018)
- Magnetic properties of Ruddlesden-Popper phases Sr3-& (2018)
- A majority gate with chiral magnetic solitons (2018)
- Hexagonal M2C3 (M = As, Sb, and Bi) monolayers (2018)
- First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides (2018)
- Investigation of the spectral properties and magnetism of BiFeO3 by dynamical mean-field theory (2018)
- Another view on Gilbert damping in two-dimensional ferromagnets (2018)
- Coupling atomistic and continuum modelling of magnetism (2018)
- Magnetic anisotropy in permalloy (2018)
- Suppression of the Verwey Transition by Charge Trapping (2018)
- Magnetic damping in sputter-deposited Co2MnGe Heusler compounds with A2, B2, and L2(1) orders (2018)
- Nonlocal Gilbert damping tensor within the torque-torque correlation model (2018)
- Superconductivity in two-dimensional phosphorus carbide (β(o)-PC) (2018)
- On the phase stability of CaCu
_{5}-type compounds (2017) - Spin-polaron formation and magnetic state diagram in La-doped CaMnO3 (2017)
- The Bethe-Slater curve revisited; new insights from electronic structure theory (2017)
- Magnetism and ultrafast magnetization dynamics of Co and CoMn alloys at finite temperature (2017)
- First-principles theory of electronic structure and magnetism of Cr nano-islands on Pd(111) (2017)
- Topological edge-state engineering with high-frequency electromagnetic radiation (2017)
- Magnetic properties of the Fe5SiB2−Fe5PB2 system (2017)
- Combining electronic structure and many-body theory with large databases (2017)
- Structural, electronic, and thermodynamic properties of curium dioxide (2017)
- Evolution of the structural and multiferroic properties of PbFe2/3W1/3O3 ceramics upon Mn-doping (2017)
- Exchange interactions of CaMnO3 in the bulk and at the surface (2017)
- AlM
_{2}B_{2}(M =Cr, Mn, Fe, Co, Ni) (2017) - Theory of
*L*-edge spectroscopy of strongly correlated systems (2017) - On the origin of perpendicular magnetic anisotropy in strained Fe-Co(-X) films (2017)
- Enhanced spin–orbit coupling in tetragonally strained Fe–Co–B films (2017)
- Theory of noncollinear interactions beyond Heisenberg exchange (2017)
- Prediction of the new efficient permanent magnet SmCoNiFe3 (2017)
- Towards sub-nanometer real-space observation of spin and orbital magnetism at the Fe/MgO interface (2017)
- Magnetic moment of inertia within the torque-torque correlation model (2017)
- Correlated electron behavior of metal-organic molecules (2016)
- Influence of Electron Correlation on the Electronic Structure and Magnetism of Transition-Metal Phthalocyanines (2016)
- Magnetic and electronic structure of Mn nanostructures on Ag(111) and Au(111) (2016)
- Low temperature magneto-structural transitions in Mn3Ni20P6 (2016)
- First principles studies of the Gilbert damping and exchange interactions for half-metallic Heuslers alloys (2016)
- First-principles investigation of two-dimensional trichalcogenide and sesquichalcogenide monolayers (2016)
- Polar Order and Frustrated Antiferromagnetism in Perovskite Pb2MnWO6 Single Crystals. (2016)
- Mapping of Defects in Individual Silicon Nanocrystals Using Real-Space Spectroscopy. (2016)
- Communication (2016)
- A spin dynamics approach to solitonics (2016)
- Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe (2016)
- Reproducibility in density functional theory calculations of solids. (2016)
- Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy (2016)
- Site-selective local fluorination of graphene induced by focused ion beam irradiation (2016)
- Standard model of the rare earths analyzed from the Hubbard I approximation (2016)
- Many-body effects and excitonic features in 2D biphenylene carbon (2016)
- Correlated electronic structure of CeN (2016)
- Electronic and magnetic properties of single Fe atoms on a CuN surface (2016)
- Electronic structure and exchange interactions of insulating double perovskite La2CuRuO6 (2016)
- High photon energy spectroscopy of NiO (2016)
- Correlation effects and orbital magnetism of Co clusters (2016)
- Magnetism and exchange interaction of small rare-earth clusters (2016)
- Scale transitions in magnetisation dynamics (2016)
- Finite-temperature interatomic exchange and magnon softening in Fe overlayers on Ir(001) (2016)
- Ultra-low magnetic damping of a metallic ferromagnet (2016)
- Analytic continuation by averaging Pade approximants (2016)
- A new 2D monolayer BiXene, M2C (M = Mo, Tc, Os) (2016)
- Magnetic properties of Fe5SiB2 and its alloys with P, S, and Co (2016)
- Quasi-2D Cu2S Crystals on Graphene (2015)
- Controlling Electronic Structure and Transport Properties of Zigzag Graphene Nanoribbons by Edge Functionalization with Fluorine (2015)
- Atomic Contributions to the Valence Band Photoelectron Spectra of Metal-free, Iron and Manganese Phthalocyanines (2015)
- Polaron mobility in oxygen-deficient and lithium-doped tungsten trioxide (2015)
- The influence of oxygen adsorption on the NEXAFS and core-level XPS spectra of the C-60 derivative PCBM (2015)
- All-thermal switching of amorphous Gd-Fe alloys (2015)
- Two-Dimensional Indium Selenides Compounds (2015)
- Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys (2015)
- Magnetic properties of (Fe1-xCox)(2)B alloys and the effect of doping by 5d elements (2015)
- Atomistic spin dynamics and surface magnons (2015)
- Systematic study of structural, electronic, and optical properties of atomic-scale defects in the two-dimensional transition metal dichalcogenides MX
_{2}(M=Mo, W; X=S, Se, Te) (2015) - Amorphous W-S-N thin films: The atomic structure behind ultra-low friction (2015)
- Amorphous W-S-N thin films: the atomic structure behind ultra-low friction (2015)
- Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations (2015)
- Layer-resolved magnetic exchange interactions of surfaces of late 3d elements (2015)
- Influence of dimensionality and interface type on optical and electronic properties of CdS/ZnS core-shell nanocrystals (2015)
- Band alignment switching and the interaction between neighbouring silicon nanocrystals embedded in a SiC matrix (2015)
- Size dependence of the stability, electronic structure, and optical properties of silicon nanocrystals with various surface impurities (2015)
- First-principles study of the influence of different interfaces and core types on the properties of CdSe/CdS core-shell nanocrystals (2015)
- Exchange parameters of strongly correlated materials (2015)
- Electronic topological transition and noncollinear magnetism in compressed hcp Co (2015)
- Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys (2015)
- The electronic characterization of biphenylene-Experimental and theoretical insights from core and valence level spectroscopy (2015)
- Toward Rare-Earth-Free Permanent Magnets (2015)
- Valence and spectral properties of rare-earth clusters (2015)
- Universal distribution of magnetic anisotropy of impurities in ordered and disordered nanograins (2015)
- Gilbert-like damping caused by time retardation in atomistic magnetization dynamics (2015)
- Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations (2015)
- Dynamics of quasiparticles in graphene under intense circularly polarized light (2015)
- Hole bipolaron formation at (100) MgO/CaO epitaxial interface (2014)
- Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine (2014)
- Thermally driven domain-wall motion in Fe on W(110) (2014)
- Electronic structure of two-dimensional transition metal dichalcogenide bilayers from ab initio theory (2014)
- Electronic structure of In3Se4 and In3Te4 monolayers from ab-initio calculations (2014)
- Stabilization of the tetragonal distortion of Fe chi Co1-chi alloys by C impurities (2014)
- Origin of the magnetostructural coupling in FeMnP0.75Si0.25 (2014)
- Anisotropy of magnetic properties of Fe1+y Te (2014)
- Electronic structure, cohesive properties, and magnetism of SrRuO3 (2014)
- Fe
_{n}(n=1–6) clusters chemisorbed on vacancy defects in graphene (2014) - Tuning order-by-disorder multiferroicity in CuO by doping (2014)
- Fe phthalocyanine on Co(001) (2014)
- Magnetic properties of FexCo1-x nanochains on Pt(111) surfaces (2014)
- Lattice dynamics of cubic AuZn from first principles (2014)
- Field-regulated switching of the magnetization of Co-porphyrin on graphene (2014)
- Formation of 2D transition metal dichalcogenides on TiC
_{1-x}A_{x}surfaces (A=S, Se, Te) (2014) - Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy (2014)
- Comparison of van der Waals corrected and sparse-matter density functionals for the metal-free phthalocyanine/gold interface (2014)
- Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections (2014)
- Microscopic description of the evolution of the local structure and an evaluation of the chemical pressure concept in a solid solution (2014)
- Effect of spin orbit coupling and Hubbard U on the electronic structure of IrO2 (2014)
- A charge self-consistent LDA plus DMFT study of the spectral properties of hexagonal NiS (2014)
- Topological excitations in a kagome magnet (2014)
- Treatment of 4 f states of the rare earths (2014)
- The dipole moment of the spin density as a local indicator for phase transitions (2014)
- Fermi Condensation Near van Hove Singularities Within the Hubbard Model on the Triangular Lattice (2014)
- Atomistic spin dynamics of low-dimensional magnets (2013)
- Complex magnetic structure of clusters and chains of Ni and Fe on Pt(111) (2013)
- Manipulation of spin state of iron porphyrin by chemisorption on magnetic substrates (2013)
- Defect controlled magnetism in FeP/graphene/Ni(111) (2013)
- X-ray absorption spectra (2013)
- Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine (2013)
- Correlated electronic structure of Fe in bulk Cs and on a Cs surface (2013)
- Electron correlations in MnxGa1-xAs as seen by resonant electron spectroscopy and dynamical mean field theory (2013)
- Identifying the Electronic Character and Role of the Mn States in the Valence Band of (Ga,Mn)As (2013)
- Designing Fe Nanostructures at Graphene/h-BN Interfaces (2013)
- Iron porphyrin molecules on Cu(001) (2013)
- Effects of strain on ferroelectric polarization and magnetism in orthorhombic HoMnO3 (2013)
- Oxygen-tuned magnetic coupling of Fe-phthalocyanine molecules to ferromagnetic Co films (2013)
- Possible high-temperature superconductors predicted from electronic structure and data-filtering algorithms (2013)
- Transition between direct and indirect band gap in silicon nanocrystals (2013)
- Two-Dimensional Materials from Data Filtering and Ab Initio Calculations (2013)
- Electronic structure and magnetic properties of Mn, Co, and Ni substitution of Fe in Fe4N (2013)
- Photoelectron and Absorption Spectroscopy Studies of Metal-Free Phthalocyanine on Au(111) (2013)
- Tribochemically Active Ti–C–S Nanocomposite Coatings (2013)
- Interatomic Exchange Interactions for Finite-Temperature Magnetism and Nonequilibrium Spin Dynamics (2013)
- Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide (2013)
- Hydrogen storage properties of the pseudo binary Laves phase (Sc
_{1-x}Zr_{x})(Co_{1-y}Ni_{y})_{2}system (2013) - Theoretical Analysis of Inertia-like Switching in Magnets (2012)
- First principles calculations of magnetism, dielectric properties and spin-phonon coupling in double perovskite Bi2CoMnO6 (2012)
- Microscopic Model for Ultrafast Remagnetization Dynamics (2012)
- Large magnetic anisotropy of Fe2P investigated via ab initio density functional theory calculations (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)
- Accelerating the switching of magnetic nanoclusters by anisotropy-driven magnetization dynamics (2012)
- Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method (2012)
- Improved gas sensing activity in structurally defected bilayer graphene (2012)
- Functionalization of edge reconstructed graphene nanoribbons by H and Fe (2012)
- Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions (2012)
- Structural properties of amorphous metal carbides (2012)
- On the icosahedral metal-phosphorus coordination in melliniite (2012)
- Ferrimagnetism, antiferromagnetism, and magnetic frustration in La2-xSrxCuRuO6 (0 <= x <= 1) (2012)
- Correlated electronic structure and chemical bonding of cerium pnictides and γ-Ce (2012)
- Ultrafast Spin Dynamics in Multisublattice Magnets (2012)
- Magnetic ordering in Ni-rich NiMn alloys around the multicritical point (2012)
- Effects of spin-dependent quasiparticle renormalization in Fe, Co, and Ni photoemission spectra (2012)
- Preface (2012)
- Electronic structure and optical properties of ordered compounds potassium tantalate and potassium niobate and their disordered alloys (2012)
- High-temperature phonon stabilization of γ-uranium from relativistic first-principles theory (2012)
- Electronic entanglement in late transition metal oxides (2012)
- Formation and Structure of Graphene Waves on Fe(110) (2012)
- Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions (2011)
- Small gold clusters on graphene, their mobility and clustering (2011)
- Fe3.3Ni83.2Mo13.5 (2011)
- Ultrafast switching in a synthetic antiferromagnetic magnetic random-access memory device (2011)
- Graphene as a Reversible Spin Manipulator of Molecular Magnets (2011)
- Route towards finding large magnetic anisotropy in nanocomposites (2011)
- Valence-band electronic structure of iron phthalocyanine (2011)
- Tuning of dielectric properties and magnetism of SrTiO3 by site-specific doping of Mn (2011)
- Augmented space recursion formulation of the study of disordered alloys with noncollinear magnetism and spin-orbit coupling (2011)
- Disorder-induced metallicity in amorphous graphene (2011)
- Strongly enhanced magnetic moments in ferromagnetic FeMnP
_{0.5}Si_{0.5}(2011) - Order–disorder induced magnetic structures of FeMnP
_{0.75}Si_{0.25}(2011) - Ab initio Phonons in Magnetic Ni2MnAl (2011)
- Design of carbide-based nanocomposite thin films by selective alloying (2011)
- Lattice dynamics and elastic properties of the 4 f electron system (2011)
- Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions (2011)
- From collinear to vortex magnetic structures in Mn corrals on Pt(111) (2011)
- Local electronic structure information contained in energy-filtered diffraction patterns (2011)
- Influence of plural scattering on the quantitative determination of spin and orbital moments in electron magnetic chiral dichroism measurements (2011)
- Carbon Release by Selective Alloying of Transition Metal Carbides (2011)
- Elasticity model for the evaluation of structural parameters in multilayer systems with applications to transition metal and Si-based multilayers (2011)
- Temperature-driven alpha-to-beta phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics (2011)
- Textured growth of the high moment material Gd(0001)/Cr(001)/Fe(001) (2011)
- Suppression of Standing Spin Waves in Low-Dimensional Ferromagnets (2011)
- Magnetocrystalline anisotropy and uniaxiality of MnAs/GaAs(100) films (2011)
- Experimental and theoretical studies on stainless steel transfer onto a TiN-coated cutting tool (2011)
- Magnon softening in a ferromagnetic monolayer (2010)
- Complex edge effects in zigzag graphene nanoribbons due to hydrogen loading (2010)
- Electronic structure of Co-phthalocyanine calculated by GGA plus U and hybrid functional methods (2010)
- Wear-resistant magnetic thin film material based on a Ti
_{1−x}FeC_{x}_{1−y}nanocomposite alloy (2010) - Theoretical studies of the incommensurate magnetic structure of a heavy fermion system: CeRhIn
_{5}(2010) - Correlated Electrons Step by Step (2010)
- Defect-controlled electronic transport in single, bilayer, and N-doped graphene (2010)
- Ab initio study of structural and magnetic properties of Si-doped Fe2P (2010)
- Simulation of hydrogenated graphene field-effect transistors through a multiscale approach (2010)
- Theory of spin-polarized scanning tunneling microscopy applied to local spins (2010)
- Conductivity engineering of graphene by defect formation (2010)
- Density functional study of the electronic structure and lattice dynamics of SrCl2 (2010)
- Theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements (2010)
- Highly anisotropic sliding at TiN/Fe interfaces (2010)
- Design of the Lattice Parameter of Embedded Nanoparticles (2010)
- Reciprocal and real space maps for EMCD experiments (2010)
- Dynamical stability of body center cubic iron at the Earth's core conditions (2010)
- Metastable noncollinear canted states from a phenomenological model of a symmetric ferromagnetic film (2010)
- Quantitative magnetic measurements with transmission electron microscope (2010)
- Dynamical effects in x-ray absorption spectra of graphene and monolayered h-BN on Ni(111) (2010)
- Quantitative determination of spin-dependent quasiparticle lifetimes and electronic correlations in hcp cobalt (2010)
- Forcing Ferromagnetic Coupling Between Rare-Earth-Metal and 3d Ferromagnetic Films (2010)
- First-principles theory of dilute magnetic semiconductors (2010)
- Ab initio study of interacting lattice vibrations and stabilization of the beta phase in Ni-Ti shape-memory alloy (2010)
- High-pressure structural study of fluoro-perovskite CsCdF3 up to 60 GPa (2010)
- Efficient Spin Injection Through Exchange Coupling at Organic Semiconductor/Ferromagnet Heterojunctions (2010)
- Tailoring the Nature of Magnetic Coupling of Fe-Porphyrin Molecules to Ferromagnetic Substrates (2009)
- gamma-Mn at the border between weak and strong correlations (2009)
- Competing anisotropies in bcc Fe
_{81}Ni_{19}/Co(001) superlattices (2009) - Simulation of a spin-wave instability from atomistic spin dynamics (2009)
- Microscopic picture of Co clustering in ZnO (2009)
- Evolving properties of two-dimensional materials (2009)
- Magnetism-driven anomalous surface alloying between Cu and Cr (2009)
- Accurate electronic band gap of pure and functionalized graphane from GW calculations (2009)
- Quantitative magnetic information from reciprocal space maps in transmission electron microscopy (2009)
- Data mining and accelerated electronic structure theory as a tool in the search for new functional materials (2009)
- A new material for hydrogen storage; ScAl
_{0.8}Mg_{0.2}(2009) - Strength of Correlation Effects in the Electronic Structure of Iron (2009)
- Molecular adsorption in defected graphene with divacancy defects (2009)
- Exchange coupling and exchange bias in FM/AFM bilayers for a fully compensated AFM interface (2009)
- Atomistic spin dynamics of the Cu-Mn spin-glass alloy (2009)
- Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon–phonon interaction (2009)
- The self-consistent ab initio lattice dynamical method (2009)
- Multiplet effects in the electronic structure of intermediate-valence compounds (2009)
- First-principles modeling of He-clusters in UO2 (2009)
- Theory of He trapping, diffusion, and clustering in UO2 (2009)
- First-principles theory for helium and xenon diffusion in uranium dioxide (2009)
- Magnetism of Co overlayers and nanostructures on W(001) (2008)
- Coupling between the 4
*f*core binding energy and the 5*f*valence band occupation of elemental Pu and Pu-based compounds (2008) - Magnetic anisotropy and evolution of ground-state domain structures in bcc Fe
_{81}Ni_{19}/Co(001) superlattices (2008) - Defect Formation In Graphene Nanosheets By Acid Treatment (2008)
- Electronic structure and bulk properties of MB6 and MB12 borides (2008)
- Dynamics of diluted magnetic semiconductors from atomistic spin-dynamics simulations (2008)
- Increasing the equilibrium solubility of dopants in semiconductor multilayers and alloys (2008)
- Electronic structure and chemical and magnetic interactions in ZnO doped with Co and Al (2008)
- Electronic structure and chemical and magnetic interactions in ZnO doped with Co and Al (2008)
- Noncollinear magnetism in the high-pressure hcp phase of iron (2008)
- Anisotropy in the electronic structure of V
_{2}GeC investigated by soft x-ray emission spectroscopy and first-principles theory (2008) - Phenomenological model of the magnetic states of ferromagnetic film with competing surface and bulk anisotropies (2008)
- Magnetic-instability-induced giant magnetoelectric coupling (2008)
- Spin and orbital moments of Fe clusters supported on Ni(001) (2008)
- Spin and orbital moment sum-rules for the electron energy loss chiral magnetic dichroism (2008)
- Volume dependent magnetism in zinc-blende MnX (X=N,P,As,Sb,Bi) compounds (2008)
- Cobalt-doped beta-peptide nanotubes (2008)
- Electronic structure of Co doped ZnO (2008)
- Inhomogeneity in Co Doped ZnO Diluted Magnetic Semiconductor (2008)
- A method for atomistic spin dynamics simulations (2008)
- Role of magnetic impurities in Fe/V multilayers (2008)
- Ab initio calculations of the phonon spectra and the thermal expansion coefficients of the 4d metals (2008)
- Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory (2008)
- Electronic and magnetic properties of disordered Fe-Cr alloys using different electronic structure methods (2008)
- Study of phase stability in a class of binary alloys using augmented space recursion based orbital peeling technique (2008)
- Influence of ligand states on the relationship between orbital moment and magnetocrystalline anisotropy (2007)
- Electronic structure, bulk and magnetic properties of MB6 and MB12 borides (2007)
- A first-principles study of the magnetism and electronic structure of Cr clusters supported on a Au(111) surface (2007)
- Magnetic structures of small Fe, Mn, and Cr clusters supported on Cu(111) (2007)
- Ordering in diluted magnetic semiconductors (2007)
- Prediction of MAX phases, VN+1SiCN (N=1,2), from first-principles theory (2007)
- Theory of bulk and surface quasiparticle spectra for Fe, Co, and Ni (2007)
- Effect of diffusion and alloying on the magnetic and transport properties of Fe/V/Fe trilayers (2007)
- Influence of defects on the magnetism of Mn-doped ZnO (2007)
- Role of defects on the magnetic interactions in Mn-doped ZnO (2007)
- Quasiparticle and optical properties of BeH2 (2007)
- Noncollinear spin states in TlCo2Se2-xSx alloys from first principles (2007)
- Bonding mechanism in the nitrides Ti2AlN and TiN (2007)
- Fermiology of PuCoGa5 and of related Pu-115 compounds (2007)
- Dimensionality crossover in the induced magnetization of Pd layers (2007)
- Sum rules for electron energy loss near edge spectra (2007)
- Ab-initio modeling of spintronic materials (2007)
- Anomalous Thermal Expansion in α-Titanium (2007)
- Substrate-induced magnetic ordering and switching of iron porphyrin molecules (2007)
- Dynamical core-hole screening in the x-ray absorption spectra of hydrogenated carbon nanotubes and graphene (2007)
- Design of Nanocomposite Low-Friction Coatings (2007)
- Perpendicular magnetocrystalline anisotropy in tetragonally distorted Fe-Co alloys (2006)
- Electronic spectra and magnetic properties of RB6, RB12 and RB2C2 borides (2006)
- Magnetic properties of Fe/Co(001) superlattices from first-principles theory (2006)
- Magnetic moments of Fe clusters embedded in an Fe-Co alloy (2006)
- Non-collinear magnetisation of V clusters supported on a Cu (111) surface (2006)
- Magnetic interactions of Mn clusters supported on Cu (2006)
- Theory of weakly coupled two-dimensional magnets (2006)
- Understanding mixed valent materials (2006)
- General trend of the mechanical properties of the ternary carbides M3SiC2 (M=transition metal) (2006)
- Electronic structure and magnetic properties of RNi5-xCux alloys (R=Y, La, Ce) (2006)
- Theoretical study of the magnetism of Mn-doped ZnO with and without defects (2006)
- Dual nature of the 5f electrons in plutonium materials (2006)
- Experimental and theoretical study of annealed Ni-Pt alloys (2006)
- Ab initio study of the electronic properties and Fermi surface of the uranium dipnictides (2006)
- Multiplet effects in the electronic structure of heavy rare-earth metals (2006)
- Multiplet effects in the electronic structure of light rare-earth metals (2006)
- Crystal and magnetic structure investigation of TbNi5-xCux (x=0,0.5,1.0,1.5,2.0) (2006)
- Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first-principles theory (2006)
- Electronic structure and chemical bonding in Ti2AlC investigated by soft x-ray emission spectroscopy (2006)
- Ab initio electronic structure calculations of Pu-115 compounds (2006)
- Volume-dependent exchange interactions and noncollinear magnetism in zinc-blende MnAs (2006)
- Ferromagnetism in Mn doped half-Heusler NiTiSn (2006)
- Competing Exchange Interactions in Magnetic Multilayers (2006)
- Calculation of the equation of state of fcc Au from first principles (2006)
- Dynamical core-hole screening in the X-ray absorption spectra of graphite, C60, and carbon nanotubes: A first-principles electronic structure study. (2006)
- Comment on 'Nature of non-magnetic strongly-correlated state in delta-Pu' by L.Pourovskii et al.'' (2006)
- Electronic and optical properties of MgH2: a first-principle GW investigation (2005)
- Magnetic properties and disorder effects in diluted magnetic semiconductors (2005)
- Magnetic anisotropy of L1
_{0}FePt and Fe_{1-x}Mn_{x}Pt (2005) - Theory of the temperature dependence of the easy axis of magnetization in hcp Gd (2005)
- Vanishing Magnetic Interactions in Ferromagnetic Thin Films (2005)
- Many-body projector orbitals for electronic structure theory of strongly correlated electrons (2005)
- Magnetic properties of selected Mn-based transition metal compounds with β-Mn structure: Experiments and theory (2005)
- Cycloidal magnetic order in the compound IrMnSi (2005)
- Thermodynamics of a two-dimensional Heisenberg ferromagnet with dipolar interaction (2005)
- Surface segregation of transition metal impurities on the TiC(100) Surface (2005)
- Vanishing Magnetic Interaction in Ferromagnetic Thin Films (2005)
- Ab-initio calculation of the magneto crystalline anisotropy of a bcc Co surface (2005)
- Electronic structure and spectroscopic properties of thulium monochalcogenides (2005)
- Theory of strongly correlated electron systems. II. Including correlation effects into electronic structure calculations (2005)
- Pressure effect on the Fermi surface and electronic structure of LuGa3 and TmGa3 (2005)
- Polar magneto-optical Kerr effect for low-symmetric ferromagnets (2005)
- Phase separation and charge localization in UHV-lithiated anatase TiO2 nanoparticles (2005)
- Theory of strongly correlated electron systems. I. Intersite coulomb interaction and the approximation of renormalized fermions in total energy calculations (2005)
- Ab Initio Theory of Dynamical Core-Hole Screening in Graphite from X-Ray Absorption Spectra (2005)
- Electronic structure and transport properties of CrAs/GaAs/CrAs multilayers from first principles theory (2004)
- Origin of the negative GMR effects in Cr_xCo_1-x/cu/Co (111) trilayers (2004)
- Magnetism of Fe clusters embedded in a Co matrix from first-principles theory (2004)
- Magnetic percolation in diluted magnetic semiconductors (2004)
- Magnetization and domain structure of bcc Fe81Ni19/Co (001) superlattices (2004)
- Calculation of uniaxial magnetic anisotropy energy of tetragonal and trigonal Fe, Co, and Ni (2004)
- Giant Magnetic Anisotropy in Tetragonal FeCo Alloys (2004)
- First principles electronic structure calcualtions for intermediate valence f systems' (2004)
- Electronic structure and magnetism of diluted magnetic semiconductors (2004)
- Electronic structure and magnetism of diluted magnetic semi conductors (2004)
- Structural and magnetic characterization of Mn
_{3}IrGe and Mn_{3}Ir(Si_{1-x}Ge_{x}) (2004) - On the Magnetic and Crystalline Structure of Mn3IrSi (2004)
- Crystal structure and magnetic properties of the new phase Mn3IrSi (2004)
- Crystal and magnetic structure of Mn
_{3}IrSi (2004) - Transport through quasi-degenerate states in coupled quantum dots (2004)
- A perfect spin-filter quantum dot system (2004)
- Asymetric negative differential conductance in double quantum-dots (2004)
- Current-voltage asymmetries and negative differential conductance due to strong electron correlations in double quantum dots (2004)
- Layered compound Nb
_{3}SiC_{2}predicted from first-principles theory (2004) - A possible new MAX phase: Nb3SiC2 (2004)
- Pressure effect on the fermi surface and electronic structure of LuGa3 and TmGa3 (2004)
- Structural and magnetic aspects of multilayer interfaces (2004)
- On the sharpness of the interfaces in metallic multilayers (2004)
- Surface energies and work functions of the transition metal carbides (2004)
- Intrinsic defects and transition metal impurities in GaAs (2004)
- Exchange interaction and magnetic percolation in diluted magnetic semiconductors (2004)
- Exchange interactions and critical temperatures in diluted magnetic semiconductors (2004)
- On the conditions for non-colinear magnetism (2004)
- Conditions for noncollinear instabilities of ferromagnetic materials (2004)
- Theoretical and experimental study of the magnetic structure of TlCo
_{2}Se_{2}(2004) - On the magnetic structure of TlCo2Se2 (2004)
- GaMnAs studied by cross-sectional Scanning Tunneling Microscopy (2004)
- Defect structure of Ga1−xMnxAs: (2004)

#### Chapters

- Theory of diluted magnetic semiconductors (2012)
- Electronic structure calculations of phase stability: cohesive and elastic properties (2004)

#### Conferences

- Different fingerprints for the OISTR mechanism in the magnetic alloys experiments (2022)
- Laser heated ferromagnetic simulations (2015)
- Dynamic stabilization of cubic AuZn (2015)
- Nanoscale structural and electronic modifications of graphene (2015)
- Coarse-Graining Approach to Atomistic SpinDynamics (2015)
- Evanescent exchange magnons in a 1D magnonic crystal (2015)
- Tribochemically active Ti-C-S nanocomposites – a new concept for self-lubricating coatings (2013)
- Quantitative assessment of EMCD signals in real and reciprocal space in single and multilayer samples (2012)
- Conduction properties of graphene as a function of ion irradiation and acid treatment (2011)
- Influence of plural scattering on quantitative magnetic information measured by EMCD (2011)
- Mapping of the EMCD signal in real and reciprocal space forquantitative analysis of magnetic samples (2010)
- Mapping of the EMCD signal in real and reciprocal space for quantitative analysis of magnetic samples (2010)
- Electron Microscopy studies on stainless steel transfer onto a TiN coated cutting tool (2010)
- Electron Microscopy studies on stainless steel transfer onto a TiN coated cutting tool (2010)
- Calculations of orientation-sensitive ELNES on crystalline materials (2010)
- Electrical characterization of defect induced graphene nanosheets (2009)
- The effect of induced vacancy defects on resistivity of graphene (2009)
- Quantitative EMCD yields nano-information on magnetic moments (2009)
- In-situ contacting of nanosheets and remote EMCD (2009)
- On precision of ELNES calculations for EMCD applications (2009)
- Control of Conductivity in Graphene by Formation of Defects (2008)
- Conductivity engineering of graphene and carbon nanosheets by defect formation (2008)
- Control of Conductivity in Graphene by Formation of Defects (2008)
- EMCD in the TEM - Optimization of signal acquisition and data evaluation (2008)
- Experimental conditions and data evaluation forquantitative EMCD measurements in the TEM (2008)
- Electron magnetic circular dichroism -Optimization of signal acquisition and data evaluation (2008)
- Conductivity engineering of graphene and carbon nanosheets by defect formation (2008)
- Intercalation and Ultrasonic Treatment of Graphite (2008)
- Electronic and geometric structure of (Zn,Co)O room temperature Ferromagnets (2005)