Spin-density functional theories and their $+U$ and $+J$ extensions: a comparative study of transition metals and transition metal oxides

Abstract

Previous work on the physical content of exchange correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of spectra and magnetic moments calculated using exchange correlation functionals depending on charge density only or on both charge and spin densities, as well as the $+U$ and $+J$ extensions of these methods confirms previous conclusions that the spin-dependent part of the exchange correlation functional provides an effective Hund's interaction acting on the transition metal $d$ orbitals. For the local spin density approximation and spin-dependent Perdew-Burke-Ernzerhof generalized gradient approximation, the effective Hund's exchange is found to be larger than 1 eV. The results indicate that at least as far as applications to transition metals and their oxides are concerned, $+U$, $+J$ and +dynamical mean field theory extensions of density functional theory should be based on exchange-correlation functionals of charge density only.

21 pages and 8 figures

References in corpus (6)

• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Exact double-counting in combining the Dynamical Mean Field Theory and the Density Functional Theory
• Non-$d^0$ Mn-driven ferroelectricity in antiferromagnetic BaMnO${}_3$
• Double Counting in LDA+DMFT - The Example of NiO
• Reversible modulation of orbital occupations via an interface-induced state in metallic manganites
• Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)${}_2$(NCS)${}_2$

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• Strong Superexchange in a $d^{9-\delta }$ Nickelate Revealed by Resonant Inelastic X-Ray Scattering
• Magnetism, spin texture and in-gap states: Atomic specialization at the surface of oxygen-deficient SrTiO${}_3$
• The effect of double counting, spin density, and Hund interaction in the different DFT+$U$ functionals
• Electronic structure, magnetism and exchange integrals in transition metal oxides: role of the spin polarization of the functional in DFT+$U$ calculations
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• Hund's physics and the magnetic ground state of CrOX (X = Cl, Br)
• Comparative study of DFT+$U$ functionals for non-collinear magnetism
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• Phase diagram of Sr${}_{1-x}$Ba${}_x$MnO${}_3$ as a function of chemical doping, epitaxial strain and external pressure
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Dynamical correlations in single-layer CrI${}_3$
• Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates
• Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials
• Charge density functional plus $U$ calculation of lacunar spinel GaM${}_4$Se${}_8$ (M = Nb, Mo, Ta, and W)
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• Realistic estimates of superconducting properties for the cuprates: reciprocal-space diagrammatic expansion combined with variational approach
• Facilities and practices for linear response Hubbard parameters U and J in Abinit
• First-principles-based calculation of branching ratio for 5$\mathbf{d}$, 4$\mathbf{d}$, and 3$\mathbf{d}$ transition metal systems
• First-principles design of the spinel iridate Ir2O4 for high-temperature quantum spin ice