Cubic interaction parameters for t2g Wannier orbitals

Abstract

Many-body calculations for multi-orbital systems at present typically employ Slater or Kanamori interactions which implicitly assume a full rotational invariance of the orbitals, whereas the real crystal has a lower symmetry. In cubic symmetry, the low-energy $t_{2g}$ orbitals have an on-site Kanamori interaction, albeit without the constraint $U=U^{\prime }+2J$ implied by spherical symmetry ($U$: intra-orbital interaction, $U^{\prime }$: inter-orbital interaction, $J$: Hund's exchange). Using maximally localized Wannier functions we show that deviations from the standard, spherically symmetric interactions are indeed significant for $5d$ orbitals ($\sim 25$ for BaOsO${}_3$ ; $\sim 12$ if screening is included), but less important for $3d$ orbitals ($\sim 6\%$ for SrVO${}_3$; $\sim 1\%$ if screened).

9 pages, 3 figures, 6 tables; as published

References in corpus (43)

• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Maximally localized Wannier functions: Theory and applications
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Continuous-time Monte Carlo methods for quantum impurity models
• A continuous-time solver for quantum impurity models
• Strong electronic correlations from Hund's coupling
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Quantum criticality
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Coherence-incoherence crossover in the normal state of iron-oxypnictides and importance of the Hund's rule coupling
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Multiplet ligand-field theory using Wannier orbitals
• Janus-faced influence of the Hund's rule coupling in strongly correlated materials
• Theory of spin-orbit coupling at LaAlO3/SrTiO3 interfaces and SrTiO3 surfaces
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4
• Continuous-time auxiliary field Monte Carlo for quantum impurity models
• Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra of Sr1-xCaxVO3
• How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• Magnetic Moment Collapse-Driven Mott Transition in MnO
• Anisotropy and Magnetism in the LSDA+U Method
• Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Oxide Heterostructures for Efficient Solar Cells
• Comparative study of correlation effects in CaVO3 and SrVO3
• Surface vs. bulk Coulomb correlations in photoemission spectra of perovskites
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Continuous Time Quantum Monte Carlo Method for Fermions: Beyond Auxiliary Field Framework
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Mott-Hubbard transition in V2O3 revisited
• Comparing $GW$+DMFT and LDA+DMFT for the testbed material SrVO${}_3$
• Electronic entanglement in late transition metal oxides
• Importance of d-p Coulomb interaction for high T${}_C$ cuprates and other oxides
• Derivation of Static Low-Energy Effective Models by ab initio Downfolding Method without Double Counting of Coulomb Correlations: Application to SrVO3, FeSe and FeTe
• Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
• Effective crystal field and Fermi surface topology: a comparison of d- and dp-orbital models
• Unusual ferromagnetic superexchange in CdVO3: The role of Cd
• Electronic structure and de Haas-van Alphen frequencies in KFe2As2 within LDA+DMFT
• Mechanism of charge transfer/disproportionation in LnCu3Fe4O12 (Ln: Lanthanides)

Cited by in corpus (16)

• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Multipolar magnetism in d-orbital systems: Crystal field levels, octupolar order, and orbital loop currents
• Self-consistent ladder D$\Gamma$A approach
• Validity and limitations of the superexchange model for the magnetic properties of Sr2IrO4 and Ba2IrO4 mediated by the strong spin-orbit coupling
• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• Topotactic-hydrogen forms chains in $AB$O${}_2$ nickelate superconductors
• Importance of effective dimensionality in manganese pnictides
• Skyrmionic order and magnetically induced polarization change in lacunar spinel compounds GaV${}_4$S${}_8$ and GaMo${}_4$S${}_8$: comparative theoretical study
• Edge magnetism in transition metal dichalcogenide nanoribbons: Mean field theory and determinant quantum Monte Carlo
• From high-$T_c$ to low-$T_c$: Multi-orbital effects in transition metal oxides
• Effects of screened Coulomb interaction on spin transfer torque
• Zoology of spin and orbital fluctuations in ultrathin oxide films
• Coulomb matrix elements in multi-orbital Hubbard models
• Single-Co Kondo effect in atomic Cu wires on Cu(111)
• Comparing scattering rates from Boltzmann and dynamical mean-field theory
• Yukawa potential for realistic prediction of Hubbard and Hund interaction parameters for transition metals