A linear response approach to the calculation of the effective interaction parameters in the LDA+U method

Abstract

In this work we reexamine the LDA+U method of Anisimov and coworkers in the framework of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is adopted. The calculation of the Hubbard U entering the expression of the functional is discussed and a linear response approach is proposed that is internally consistent with the chosen definition for the occupation matrix of the relevant localized orbitals. In this way we obtain a scheme whose functionality should not depend strongly on the particular implementation of the model in ab-initio calculations. We demonstrate the accuracy of the method, computing structural and electronic properties of a few systems including transition and rare-earth correlated metals, transition metal monoxides and iron-silicate.

18 pages, 18 figures, 3 tables

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• Polaronic Optical Transitions in Hematite ($\alpha -F{e}_2{O}_3$) Revealed by First-Principles Electron-Phonon Coupling
• Competition between antiferromagnetic and charge density wave fluctuations in the extended Hubbard model
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• TDDFT+$U$: Hubbard corrected approximate density-functional theory in the excited-state regime
• Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
• Emergent magnetic states due to stacking and strain in the van der Waals magnetic trilayer CrI3
• Electronic transport and magnetism in the alternating stack of metallic and highly frustrated magnetic layers in Co${}_{1/3}$NbS${}_2$
• High T${}_C$ ferromagnetic inverse Heusler alloys: A comparative study of Fe${}_2$RhSi and Fe${}_2$RhGe
• Strain Fields and the Electronic Structure of Antiferromagnetic CrN
• Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials
• Compositional phase stability of strongly correlated electron materials within DFT+$U$
• Onsite and intersite electronic correlations in the Hubbard model for halide perovskites
• Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
• Hellmann-Feynman Forces within the DFT+U in Wannier functions basis
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Learning the energy curvature versus particle number in approximate density functionals
• Hybridization driving distortions and multiferroicity in rare-earth nickelates
• Orbital moment of a single Co atom on a Pt(111) surface - a view from correlated band theory
• Role of the rare-earth doping on the multiferroic properties of BaTiO${}_3$: First-principles calculation
• Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
• Novel magneto-electric multiferroics from first-principles
• Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface
• Raman and first-principles study of the pressure induced Mott-insulator to metal transition in bulk FePS${}_3$
• Electron correlations rule the phonon-driven instability in single layer TiSe${}_2$
• Topological Properties of SnSe/EuS and SnTe/CaTe Interfaces
• Frenkel pair formation energy for cubic Fe${}_3$O${}_4$ in DFT+U calculations
• Metastability of Mn${}^{3+}$ in ZnO driven by strong $d$(Mn) intrashell Coulomb repulsion: experiment and theory
• Proposed ordering of textured spin singlets in a bulk infinite layer nickelate
• On the ab initio calculation of CVV Auger spectra in closed-shell systems
• Dynamical Mean-Field Theory for spin-dependent electron transport in spin-valve devices
• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
• Unlocking the Inaccessible Energy Density of Sodium Vanadium Fluorophosphate Electrode Materials by Transition Metal Mixing
• Spin-dependent Tunneling Barriers in CoPc/VSe2 from Many-Body Interactions
• Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr
• Computational methods for 2D materials modelling
• First-principles studies of spin-orbital physics in pyrochlore oxides
• Short-range order and local distortions in entropy stabilized oxides
• Prediction of a Heusler alloy with switchable metal-to-half-metal behavior
• Shock-driven amorphization and melt in Fe${}_2$O${}_3$
• Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers
• The origin of up-up-down-down magnetic order in Cu${}_2$GeO${}_4$
• The DFT+${\Sigma }_2$ method for electron correlation effects at transition metal surfaces
• Enhanced charge ordering transition in doped CaFeO3 through steric templating
• Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
• Probing Elastic Isotropy in Entropy Stabilized Transition Metal Oxides: Experimental Estimation of Single Crystal Elastic Constants from Polycrystalline Materials
• $Abinitio$ thermodynamic properties of certain compounds in Nd-Fe-B system
• Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
• Phase transitions of LaMnO${}_3$ and SrRuO${}_3$ from DFT + U based machine learning force fields simulations
• Studying the occupied and unoccupied electronic structure of LaCoO${}_3$ by using DFT+embedded DMFT method with the calculated value of $\text{U}$
• DFT+$U$ within the framework of linear combination of numerical atomic orbitals
• High Performance Ternary Alkali Nitrides for Renewable Energy Applications
• Theoretical study of ternary silver fluorides AgMF4 (M = Co, Ni, Cu) formation at pressures up to 20 GPa
• Absence of Weyl nodes in EuCd${}_2$As${}_2$ revealed by the carrier density dependence of the anomalous Hall effect
• Mechanism of charge transfer/disproportionation in LnCu3Fe4O12 (Ln: Lanthanides)
• Electronic correlations in dense iron: from moderate pressure to Earth's core conditions
• Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition metal chemistry
• Control of molecular orbital ordering using a van der Waals monolayer ferroelectric
• Atomically sharp 1D interfaces in 2D lateral heterostructures of VSe${}_2$-NbSe${}_2$ monolayers
• First demonstration of tuning between the Kitaev and Ising limits in a honeycomb lattice
• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
• Anomalous thermal properties and spin crossover of ferromagnesite (Mg,Fe)CO3
• Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+$U$ based correction of self-interaction error
• Reduction of Magnetic Interaction Due to Clustering in Doped Transition-Metal Dichalcogenides: A Case Study of Mn, V, Fe-Doped $\mathrm{WS}{\mathrm{e}}_2$
• A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory
• Ubiquitous van der Waals altermagnetism with sliding/moire ferroelectricity
• Phonon dispersions throughout the iron spin crossover in ferropericlase
• Experimental and theoretical studies of WO3-Vulcan XC-72 electrocatalyst enhanced H2O2 yield ORR performed in acid and alkaline medium
• Doubly screened Coulomb correction approach for strongly correlated systems
• Magnetic phase separation and strong AFM nature of hexagonal Gd${}_5$Sb${}_3$
• Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory
• Dopant incorporation site in sodium cobaltate's host lattice: A critical factor for thermoelectric performance
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn${}_6$Sn${}_6$
• Transition metal ions in ZnO: effects of intrashell Coulomb repulsion on electronic properties
• Giant Ferrimagnetism and Polarization in a Mixed Metal Perovskite Metal-Organic Framework
• Hubbard-corrected oxide formation enthalpies without adjustable parameters
• Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
• Symmetry breaking in vanadium trihalides
• Critical role of magnetic moments on lattice dynamics in YBa${}_2$Cu${}_3$O${}_6$
• Strength of Correlations in a Silver Based Cuprate Analogue
• Unique surface-state connection between Weyl and nodal ring fermions in ferromagnetic material Cs2MoCl6
• Competing magnetic orders in quantum critical Sr${}_3$Ru${}_2$O${}_7$
• UOTe: Kondo-interacting topological antiferromagnet in a van der Waals lattice
• Quasi-one-dimensional sliding ferroelectricity in NbI${}_4$
• Interplanar stiffness in defect-free monocrystalline graphite
• Mn-Intercalated MoSe${}_2$ under pressure: electronic structure and vibrational characterization of a dilute magnetic semiconductor
• Orbital order and ferromagnetism in LaMnO3 doped with Ga
• First-principles description of van der Waals-bonded spin-polarized systems using vdW-DF$+U$ method---application to solid oxygen at low pressure
• Green luminescence and calculated optical properties of Cu ions in ZnO
• Origin of lowered magnetic moments in epitaxially strained thin films of multiferroic Bi${}_2$FeCrO${}_6$
• Testing Predictions from Density Functional Theory at Finite Temperatures: ${\beta }_2$-Like Ground States in Co-Pt
• A simplified density functional theory method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate
• The electrostatic interaction of an external charged system with a metal surface: a simplified density functional theory approach
• The AFLOW Standard for High-Throughput Materials Science Calculations
• Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach, with applications to normal-emission spectra of Cu(001) and Cu(111)
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Machine learning for accuracy in density functional approximations
• Symmetry-induced interference effects in metalloporphyrin wires
• Electrical tuning of the magnetic properties of 2D magnets: the case of ${\mathrm{Cr}}_2{\mathrm{Ge}}_2{\mathrm{Te}}_6$
• Effect of Point Defects and Lattice Distortions on the Structural, Electronic, and Magnetic properties of Co${}_2$MnAl Heusler alloy
• Strain-tunable magnetic and magnonic states in Ni-dihalide monolayers
• Ti interstitial flows giving rutile TiO${}_2$ reoxidation process enhanced in (001) surface
• Thermodynamics of spin crossover in ferropericlase: an improved LDA+$U_{sc}$ calculation
• Linear-response calculation of the effective Coulomb interaction between closed-shell localized electrons: Cu, Zn, and ZnO
• First-principles Hubbard parameters with automated and reproducible workflows
• Achieving high-temperature ferromagnetism by means of magnetic ions dimerization
• Prediction of single-atom-thick transition metal nitride CrN${}_4$ with a square-planar network and high-temperature ferromagnetism
• Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates
• A deep investigation of NiO and MnO through the first principle calculations and Monte Carlo simulations
• Exploring energy landscapes of charge multipoles using constrained density functional theory
• Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate
• Unusual structural tuning of magnetism in cuprate perovskites
• Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
• Iron-Arsenide monolayer as an anode materials for Lithium-ion batteries: A first-principles study
• The solid-state Li-ion conductor Li${}_7$TaO${}_6$: A combined computational and experimental study
• Ab initio prediction of magnetically dead layers in freestanding $\gamma$-Ce(111)
• Spin states of iron impurities in magnesium oxide under pressure: A possible intermediate state
• A Theoretical Investigation of Charge Density Wave Instability in CuS${}_2$
• Artificially creating emergent interfacial antiferromagnetism and its manipulation in a magnetic van-der-Waals heterostructure
• Decoupling Many-Body Interactions in CeO2 (111) Oxygen Vacancy Structure: Insights from Machine-Learning and Cluster Expansion
• Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
• Hole-depletion of ladders in Sr${}_{14}$Cu${}_{24}$O${}_{41}$ induced by correlation effects
• Tuneable magnetic behaviour, electronic structure and nitrogen vacancy formation in Gd${}_x$Sm${}_{1-x}$N
• First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure
• Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa${}_2$Cu${}_3$O${}_6$
• Stripe order and magnetic anisotropy in the $S=1$ antiferromagnet BaMoP${}_2$O${}_8$
• Spin-polaron formation and magnetic state diagram in La doped $CaMn{O}_3$
• Mixed spin S=1 and S=1/2 layered lattice in Cu${}_2$F${}_5$
• Intermediate spin state and the B1-B2 transition in ferropericlase at tera-Pascal pressures
• Strain-induced nonrelativistic altermagnetic spin splitting effect
• Strong room-temperature blue-violet photoluminescence of multiferroic BaMnF${}_4$
• Predicted high-temperature superconductivity in rare earth hydride ErH2 at moderate pressure
• Plasmonic performance of Au${}_{\mathbf{x}}$Ag${}_{\mathbf{y}}$Cu${}_{1-\mathbf{x}-\mathbf{y}}$ alloys from many-body perturbation theory
• Darkness in interlayer and charge density wave states of 2H-TaS2
• Ionization Potentials and Fundamental Gaps in Atomic Systems from the Ensemble-DFT Approach
• Measuring Density Functional Parameters from Electron Diffraction Patterns
• Electric Field Control of Magnetism of Mn dimer supported on Carbon-doped-h-BN surface
• The type-I antiferromagnetic Weyl semimetal InMnTi${}_2$
• Nematicity, magnetic fluctuation and ferro-spin-orbital ordering in BaFe${}_2$As${}_2$ family
• Effects of electronic correlation on X-Ray absorption and dichroic spectra at L${}_{2,3}$ edge
• A theoretical model for tellurite-sulfates Na${}_2$Cu${}_5$(TeO${}_3$)(SO${}_4$)${}_3$(OH)${}_4$ and K${}_2$Cu${}_5$(TeO${}_3$)(SO${}_4$)${}_3$(OH)${}_4$
• Surface and interface effects in oxygen deficient SrMnO${}_3$ thin films grown on SrTiO${}_3$
• Impact of Electronic Correlations on High-Pressure Iron: Insights from Time-Dependent Density Functional Theory
• Importance of anisotropic Coulomb interactions in the electronic and magnetic properties of Mn${}_3$O${}_4$
• Lattice Distortions and Magnetic Interactions in Single-Layer VOCl
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Ab-initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak non-local screening
• Local Exchange-Correlation Potentials by Density Inversion in Solids
• Altermagnetic Weyl node-network semimetals protected by spin symmetry
• Coupling of electronic and structural degrees of freedom in vanadate superlattices
• Structural transition and re-emergence of iron's total electron spin in (Mg,Fe)O at ultrahigh pressure
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction
• Strain Tunable Intrinsic Ferromagnetic in 2D Square CrBr${}_2$
• Tunable altermagnetism via inter-chain engineering in parallelassembled atomic chains
• Many-body correlations and coupling in benzene-dithiol junctions
• RKKY interactions mediated by topological states in transition metal doped bismuthene
• Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
• Phase transitions of Fe${}_2$O${}_3$ under laser shock compression
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Charge separation: From the topology of molecular electronic transitions to the dye/semiconductor interfacial energetics and kinetics
• Unification of Perdew-Zunger Self-Interaction Correction, DFT+U, and Rung 3.5 Density Functionals
• The role of Coulomb interaction on the electronic properties of monolayer NiX${}_2$ (X = S, Se): A DFT+U+V study
• Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van-der-Waals interactions and perspectives for subsurface doping
• Magnetic instabilities in doped Fe${}_{2}YZ$ full-Heusler thermoelectric compounds
• High-temperature ferromagnetism in two-dimensional material MnSn originated from interlayer coupling
• Flat-band hybridization between $f$ and $d$ states near the Fermi energy of SmCoIn${}_5$
• Electronic structure, magnetic properties and pairing tendencies of the copper-based honeycomb lattice Na${}_2$Cu${}_2$TeO${}_6$
• Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure
• Atomic-scale detection of magnetic impurity interactions in bulk semiconductors
• Giant orbital polarization of Ni${}^{2+}$ in square planar environment
• Band structure and topological phases of Pb${}_{1-x-y}$Sn${}_x$Mn${}_y$Te by ab initio calculations
• Superexchange interactions in AgMF4 (M = Co, Ni, Cu) polymorphs
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• Spin-dimer ground state driven by consecutive charge and orbital ordering transitions in the anionic mixed-valence compound Rb${}_4$O${}_6$
• Emergence of Exotic Spin Texture in Supramolecular Metal Complexes on a 2D Superconductor
• Facilities and practices for linear response Hubbard parameters U and J in Abinit
• Automated computational workflows for muon spin spectroscopy
• Exchange interactions and Tc in rhenium doped silicon: DFT, DFT+U and Monte Carlo calculations
• Fermi surface reconstruction and enhanced spin fluctuations in strained La${}_3$Ni${}_2$O${}_7$ on LaAlO${}_3$(001) and SrTiO${}_3$(001)
• Oxygen Vacancy in ZnO-$w$ Phase: Pseudohybrid Hubbard Density Functional Study
• Charge fluctuations in the intermediate-valence ground state of SmCoIn${}_5$
• Magnetic properties of isolated Re ion and Re-Re complex in ZnO studied by GGA +U approach
• K${}_2$CoS${}_2$: A new two-dimensional in-plane antiferromagnetic insulator
• Theory of ultrafast magnetization of non-magnetic semiconductors with localized conduction bands
• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• Inverse spin crossover in fluorinated Fe(1,10-phenanthroline)${}_2$(NCS)${}_2$ adsorbed on Cu (001) surface
• Unlocking Doping Effects on Altermagnetism in MnTe: Emergence of Quasi-altermagnetism
• Electronic interaction $U_{pp}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO${}_2$ and TiO${}_2$
• Recognition of Surface Oxygen Intermediates on NiFe Oxyhydroxide Oxygen-evolving Catalysts by Homogeneous Oxidation Reactivity
• Effects of strain on electronic and magnetic properties of Co/WS${}_2$ junction: a density functional and Monte Carlo study
• Magnetic domain wall dynamics under external electric field in bilayer CrI${}_3$
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Magnetic properties of pressurized CsV${}_3$Sb${}_5$ calculated by using a hybrid functional
• Calculated optical properties of Co in ZnO: internal and ionization transitions
• Absence of mixed valency for Pr in pristine and hole-doped PrNiO${}_2$
• Dynamical screening in SrVO${}_3$: Inelastic x-ray scattering experiments and ab initio calculations
• Understanding and Optimizing the Sensitization of Anatase Titanium Dioxide Surface with Hematite Clusters
• Flat-plane based double-counting free and parameter free many-body DFT+U
• Evidence of linear and cubic Rashba effect in non-magnetic heterostructure
• Accuracy of metaGGA functionals in describing transition metal fluorides
• Momentum-Dependent Local Ansatz Approach to the Metallic Ferromagnetism
• Trimeron ordering, bandgap and polaron hopping in magnetite
• Band Alignment in Quantum Wells from Automatically Tuned DFT+$U$
• Correlation stabilized ferromagnetic MnRuAs with distorted kagome lattice
• Li${}_x$CoO${}_2$ phase stability studied by machine learning-enabled scale bridging between electronic structure, statistical mechanics and phase field theories
• Spin mapping of intralayer antiferromagnetism and spin-flop transition in monolayer CrTe${}_2$
• Dirac fermions in the altermagnet Ce4Sb3
• Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles
• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
• Investigation of the Yu-Shiba-Rusinov states of a multi-impurity Kondo system
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Teaching oxidation states to neural networks
• Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5
• V${}_2$C-based lithium batteries: The influence of magnetic phase and Hubbard interaction
• 2D to 1D magnetic interactions evolution in Cu${}_2$F${}_{5-x}$ through electron doping by fluoride non-stoichiometry
• Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
• Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study
• High-Temperature Effects for Transition State Calculations in Solids
• High-fidelity electronic structure and properties of InSb: $G_0{W}_0$ and Bayesian-optimized hybrid functionals and DFT+$U$ approaches
• Emergence of half-metallic ferromagnetism and valley polarization in transition metal substituted WSTe monolayer
• Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion
• Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals
• Nonreciprocal magnons in layered antiferromagnets VPX3(X =S,Se,Te)
• First-principles based study of magnetic states and high-pressure enthalpy landscape of manganese sulfide polymorphs
• Exploring charge and spin fluctuations in infinite-layer cuprate SrCuO${}_2$ from a phonon perspective
• The electronic structure of a doped Mott-Hubbard surface
• Nature of frontier quasi-particle states in nitrogen-base systems
• Frustrated network of indirect exchange paths between tetrahedrally coordinated Co in Ba2CoO4
• Structure-Driven Prediction of Magnetic Order in Uranium Compounds
• Multi-gap absorption in CaCu${}_3$Ti${}_4$O${}_{12}$ and the predictivity of ab initio methods
• One step model of photo-emission at finite temperatures: spin fluctuations of Fe(001)
• Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature
• Inducing half metallicity with alloying in Heusler Compound CoFeMnSb
• Electronic and magnetic properties of light rare-earth cubic Laves compounds derived from XMCD experiments
• Applicability of DFT + U to U metal and U-Zr alloy
• Modeling of Nuclear Waste Forms: State-of-the-Art and Perspectives
• Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
• Ab initio determination of magnetic ground state of pyrochlore Y${}_2$Mn${}_2$O${}_7$
• Temperature-dependent thermodynamic properties of CrNbO4 and CrTaO4 by first-principles calculations
• AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
• Identification of a monoclinic metallic state in VO2 from a modified first-principles approach
• Optimizing the $U_{eff}$ value for DFT+U calculation of paramagnetic solid-state NMR shifts by double Fermi-contact-shift verification
• The calculation of the effective interaction parameter in LDA+U method by linear response approach for Fe(OH)2
• General linear correction method for DFT+X energy: application to U-M (M=Al, Ga, In) alloys under high pressure
• Coexistence of Antiferromagnetic Cubic and Ferromagnetic Tetragonal Polymorphs in Epitaxial CuMnSb
• Fermi surface nesting and possibility of orbital ordering in FeO
• FastTrack: a fast method to evaluate mass transport in solid leveraging universal machine learning interatomic potential
• 1D Transition Metal Oxide Chains as a Challenging Model for Ab Initio Calculations
• Multiple magnetic states of CoPc molecule on a two-dimensional layer of NbSe${}_2$
• Magnetic order and instability in newly synthesized CoSeAs marcasite
• Calculated electron paramagnetic resonance $g$-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO
• Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems
• Sr${}_2$NbO${}_4$: A $4d$ analogue of the layered perovskite Sr${}_2$VO${}_4$
• Controlling Projection-Space Artifacts in DFT+U via Projection-Consistent U_{eff}
• Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces
• Interplay of trimerization, chirality and ferroelecticity in multiferroic BaCoSiO4
• Temperature Dependence of Self-diffusion in Cr2O3 from First Principles
• Spontaneous Valley Splitting and Valley Pseudospin Field Effect Transistor of Monolayer VAgP2Se6
• Quantum anomalous Hall effect with high Chern number in two dimensional ferromagnets Ti2TeSO
• Thermoelasticity of Fe${}^{3+}$- and Al-bearing bridgmanite
• Electronic structure, magnetic ordering and X-ray magnetic circular dichroism in La${}_{1-x}$Pr${}_x$Co${}_2$P${}_2$ phosphides
• Tunable Magnetic and Topological Phases in EuMnXBi${}_2$ (X=Mn, Fe, Co, Zn) Pnictides
• The Role of the Third Dimension in Searching Majorana Fermions in $\alpha$-RuCl${}_3$ via Phonons
• Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory
• Energy Eigenstates of Electrons, Magnons and Phonons in Fe${}_3$O${}_4$ (magnetite), MnFe${}_2$O${}_4$ (jacobsite), and mixed Mn-Zn ferrites
• Strain-triggered high-temperature superconducting transition in two-dimensional carbon allotrope
• High-temperature ferromagnetism and strong $\pi$-conjugation feature in two-dimensional manganese tetranitride
• Raman Spectroscopy and Aging of the Low-Loss Ferrimagnet Vanadium Tetracyanoethylene
• Origin of insulating-like behavior of Bi${}_2$Sr${}_2$CaCu${}_2$O${}_{8+x}$ under pressure: A first-principles study
• Advanced Techniques for Scientific Programming and Collaborative Development of Open Source Software Packages at the International Centre for Theoretical Physics (ICTP)
• Precompression engineering of metal-insulator transition and magnetism in designed breathing kagome systems
• Electronic Correlations Control Interlayer Coupling and Magnetic Transition in MnBi${}_2$Te${}_4$/MnBr${}_3$ Heterostructure
• Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride
• Electronic Polarizability Induced Cooper-like Pairing and Energy Gap in High-Tc superconductors
• Spin-Orbit Torque and Magnetization Switching in 2D Ferromagnetic Devices
• 3d-oxide molecules to tailor large magnetic anisotropy energies on MgO films
• Assessing the Influence of d-Orbital Radius on the Formation of Localized Photogenerated States in Corundum Metal Oxides
• Two-dimensional honeycomb-kagome V2O3: a robust room-temperature magnetic Chern insulator interfaced with graphene
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Influence of strain on the properties of CeRuPO and CeOsPO Kondo systems
• Electronic correlations and topology in Kondo insulator PuB${}_6$
• Iron spin crossover and its influence on post-perovskite transitions in MgSiO${}_3$ and MgGeO${}_3$
• Tuning the Topological Properties of the Antiferromagnetic V(Bi${}_{1-x}$Sb${}_x$)${}_2$Te${}_4$ via Sb concentration
• Oxygen redox in battery cathodes: A brief overview
• Hot Electron-Driven Structural Expansion and Magnetic Collapse in Bilayer FeSe
• Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO${}_2$ polymorphs
• Type-II Weyl nodes, flat bands, and evidence for a topological Hall-effect in the new ferromagnet FeCr${}_3$Te${}_6$
• Interplay of magnetic states and hyperfine fields of iron dimers on MgO(001)
• Giant orbital magnetization in two-dimensional materials