Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach

Abstract

We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron self-energy with the momentum dependence being neglected (local approximation). In the case of strong interactions (U/W>>1 - rare-earth system) the Hubbard-I approach is the most suitable. Starting from an exact atomic Green function with the constrained density matrix the band structure problem is formulated as the functional problem on Nmm' for f-electrons and the standard LDA-functional for delocalized electrons. In the case of moderate correlations (U/W=1 metal-insulator regime) we start from the dynamical mean field iterative perturbation scheme (IPS) of G. Kotliar et. al. and also make use of our multiband atomic Green function. Finally for the weak interactions (U/W<1 -transition metals) the self-consistent diagrammatic fluctuation- exchange (FLEX)-approach of N. Bickers and D. Scalapino is generalized to the realistic multiband case. We presents two-band, two-dimensional model calculations for all three regimes. A realistic calculation in Hubbard-I scheme with the exact solution of the on-site multielectron problem for f(d)- shells was performed for mixed-valence 4f compound TmSe, and for the classical Mott insulator NiO.

14 pages, Latex, 9 Postscript figures, submitted to Phys. Rev. B

References in corpus (1)

• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory

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• Two Aspects of the Mott-Hubbard Transition in Cr-doped V_2O_3
• Cluster Dynamical Mean-Field Methods for d-wave Superconductors: the Role of Geometry
• Hidden spin-orbital hexagonal ordering induced by strong correlations in LiVS${}_2$
• Electron-magnon dynamics triggered by an ultrashort laser pulse: A real-time Dual $GW$ study
• Spin-orbit coupling and Kondo resonance in Co adatom on Cu(100) surface: DFT+ED study
• Oxide Heterostructures from a Realistic Many-Body Perspective
• Impact of strong electronic correlations on altermagnets: the case of NiS2
• Self-energy self-consistent density functional theory plus dynamical mean field theory
• Calculated Spin Fluctuational Pairing Interaction in HgBa2CuO4 using LDA+FLEX Method
• Splitting of electronic spectrum in paramagnetic phase of itinerant ferromagnets and altermagnets
• $L$-hole Pockets of the Palladium Fermi Surface Revealed by Positron Annihilation Spectroscopy
• k-dependent spectrum and optical conductivity near metal-insulator transition in multi-orbital Hubbard bands
• Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals
• From strong to weak correlations in breathing-mode kagome van der Waals materials: Nb${}_3$(F,Cl,Br,I)${}_8$ as a robust and versatile platform for many-body engineering
• Interpolative method for transport properties of quantum dots in the Kondo regime
• Superperturbation theory on the real-axis
• Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory
• Failure of the Baym-Kadanoff construction to match consistently quantum dynamics with thermodynamic critical behavior
• Theoretical study on the possibility of high $T_c$ s$\pm$-wave superconductivity in the heavily hole-doped infinite layer nickelates
• Interplay of electron correlations, spin-orbit couplings, and structural effects for Cu centers in the quasi-two-dimensional magnet InCu${}_{2/3}$V${}_{1/3}$O${}_3$
• Highly correlated electronic state in a ferrimagnetic quadruple perovskite CuCu${}_3$Fe${}_2$Re${}_2$O${}_{12}$
• Kondo frustration via charge fluctuations: a route to Mott localisation
• General linear correction method for DFT+X energy: application to U-M (M=Al, Ga, In) alloys under high pressure
• Nonquasiparticle states in half-metallic ferromagnets
• Giant orbital magnetoresistance in the antiferromagnet CoO driven by dynamic orbital angular momentum interaction
• Magnetic behavior of the $5d^1$ Re-based double perovskite Sr${}_2$ZnReO${}_6$
• Dual-space cluster-diagrammatic approach to nonlocal electronic correlations
• Quantitative theory of magnetic properties of elemental praseodymium
• Exchange interactions in itinerant magnets: the effects of local particle-hole irreducible vertex corrections and SU(2) symmetry of Hund interaction
• Weak electronic correlations in the cobalt oxychalcogenide superconductor Na2CoSe2O
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices
• Tree tensor network impurity solver based on Cayley-tree mapping
• Multi-band D-TRILEX approach to materials with strong electronic correlations
• High Harmonic Generation in Two-Dimensional Mott Insulators
• Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks
• Importance of the many-body effects for structural properties of the novel iron oxide: Fe${}_2$O
• Strong parameter renormalization from optimum lattice model orbitals
• Formation of CuO${}_2$ sublattices by suppression of interlattice correlations in tetragonal CuO
• Polaron-driven switching of octupolar order in doped 5d${}^2$ double perovskite
• High-field ultrasound study of elastic constants and possible magnetic symmetry transformations in UO2
• Electronic correlations and Fermi liquid behavior of intermediate-band states in titanium-doped silicon
• An effective quantum parameter for strongly correlated metallic ferromagnets
• 5d-mediated indirect exchange and effective spin Hamiltonians in Ce triangular-lattice delafossites