Combining DFT and Many-Body Methods to Understand Correlated Materials

Abstract

The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the methods of first-principles electronic structure calculations, based on the density-functional theory (DFT), with many-body models, formulated in the restricted Hilbert space of states close to the Fermi level. The core of this project is the so-called "realistic modeling" or the construction of the model many-body Hamiltonians entirely from the first principles. Such a construction should be able to go beyond the conventional local-density approximation (LDA), which typically supplements the density-functional theory, and incorporate the physics of Coulomb correlations. It should also provide a transparent physical picture for the low-energy properties of strongly correlated materials. In this review article, we will outline the basic ideas of such a realistic modeling. The entire procedure will be illustrated on the series of examples, including the distorted transition-metal perovskite oxides, the compounds with the inversion symmetry breaking caused by the defects, and the alkali hyperoxide KO2, which can be regarded as an analog of strongly-correlated systems where the localized electrons reside on the molecular orbitals of the O2- dimer. In order to illustrate abilities of the realistic modeling, we will also consider solutions of the obtained low-energy models for a number of systems, and argue that it can be used as a powerful tool for the exploration and understanding of properties of strongly correlated materials.

Topical Review, 65 pages 27 figures

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• Charge Ordering Due to Magnetic Symmetry Breaking
• Construction of Wannier functions from localized atomic-like orbitals
• Correlation Energies in Distorted 3d-$t_{2g}$ Perovskite Oxides

Cited by in corpus (71)

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• 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
• Second-principles method including electron and lattice degrees of freedom
• The Hubbard Dimer: A density functional case study of a many-body problem
• Microscopic origin of ferromagnetism in trihalides CrCl${}_3$ and CrI${}_3$
• Structural Phase Transitions of the Metal Oxide Perovskites SrTiO3, LaAlO3 and LaTiO3 Studied with a Screened Hybrid Functional
• Magnetic structure of hexagonal YMnO3 and LuMnO3 from a microscopic point of view
• Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: C${}_2$F and C${}_2$H
• Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
• Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX${}_2$ and MX${}_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)
• Doping and temperature-dependent optical properties of oxygen-reduced BaTiO3-d
• Mechanisms and origins of half-metallic ferromagnetism in CrO2
• Exchange interactions and magnetic force theorem
• Magnetic-field control of the electric polarization in BiMnO3
• Prediction of a spin-polarized two-dimensional electron gas at the LaAlO3/EuO(001) interface
• Experimental and first-principles studies of magnetism and magnetoelectric effect in Co4Nb2O9 and Co4Ta2O9
• Coulomb correlations intertwined with spin and orbital excitations in LaCoO${}_3$
• Orbital Ordering and Magnetic Interactions in BiMnO${}_3$
• Structural and electronic origin of the magnetic structures in hexagonal LuFeO${}_3$
• Downfolded Self-Energy of Many-Electron Systems
• Probing orbital fluctuations in RVO3 (R = Y, Gd, or Ce) by ellipsometry
• First-principles study of phase stability of Gd-doped EuO and EuS
• Orbital magnetization of insulating perovskite transition-metal oxides with the net ferromagnetic moment in the ground state
• Mn${}_2$FeSbO${}_6$: a ferrimagnetic ilmenite and an antiferromagnetic perovskite
• Origin of Multiferroicity in MnWO4
• Validity and limitations of the superexchange model for the magnetic properties of Sr2IrO4 and Ba2IrO4 mediated by the strong spin-orbit coupling
• Spin-spiral inhomogeneity as the origin of ferroelectricity in orthorhombic manganites
• Orbital superexchange and crystal field simultaneously at play in YVO3: resonant inelastic x-ray scattering at the V L edge and the O K edge
• Strong Effects of Cation Vacancies on the Electronic and Dynamical Properties of FeO
• Microscopic toy model for magnetoelectric effect in polar Fe${}_2$Mo${}_3$O${}_8$
• Spin-orbit coupling and magnetic interactions in Si(111):{C,Si,Sn,Pb}
• Microscopic theory of electric polarization induced by skyrmionic order in GaV${}_4$S${}_8$
• Orbital order, stacking defects and spin-fluctuations in the $p$-electron molecular solid RbO${}_2$
• First-principles study of the magnetic ground state in kagome francisites Cu3Bi(SeO3)2O2X (X=Cl, Br)
• Magnetic order near 270 K in mineral and synthetic Mn${}_2$FeSbO${}_6$ ilmenite
• Defect states and excitations in a Mott insulator with orbital degrees of freedom: Mott-Hubbard gap versus optical and transport gaps in doped systems
• Spin dependence of ferroelectric polarization in the double exchange model for manganites
• Self-consistent linear response for the spin-orbit interaction related properties
• Magnetic structure of noncentrosymmetric perovskites PbVO3 and BiCoO3
• Magnetic structure and ferroelectric activity in orthorhombic YMnO3: relative roles of magnetic symmetry breaking and atomic displacements
• Superexchange Interactions in Orthorhombically Distorted Titanates RTiO3 (R= Y, Gd, Sm, and La)
• Defects of the Crystal Structure and Jahn-Teller distortion in BiMnO3
• Effective model for electronic properties of the quasi one-dimensional purple bronze Li0.9Mo6O17 based on ab-initio calculations
• Realization of anisotropic compass model on the diamond lattice of Cu${}^{2+}$ in CuAl${}_2$O${}_4$
• Fingerprints of spin-orbital polarons and of their disorder in the photoemission spectra of doped Mott insulators with orbital degeneracy
• Magnetization induced local electric dipoles and multiferroic properties of Ba2CoGe2O7
• Magnetically induced polarization in centrosymmetric bonds
• Magnetic ground state and multiferroicity in BiMnO${}_3$
• Ferromagnetic ferroelectricity due to the Kugel-Khomskii mechanism of the orbital ordering assisted by atomic Hund's second rule effects
• Spin--orbital physics in transition metal oxides
• Skyrmionic order and magnetically induced polarization change in lacunar spinel compounds GaV${}_4$S${}_8$ and GaMo${}_4$S${}_8$: comparative theoretical study
• Superexchange theory of electronic polarization driven by relativistic spin-orbit interaction at the half-filling
• Hybridization and spin-orbit coupling effects in quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12
• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
• Linear response theories for interatomic exchange interactions
• Nanoskyrmion engineering with $sp$-electron materials: Sn monolayer on SiC(0001) surface
• Fingerprints of spin-current physics on magnetoelectric response in the spin-$1/2$ magnet Ba${}_2$CuGe${}_2$O${}_7$
• Dynamical correlations in the electronic structure of BiFeO${}_3$, as revealed by dynamical mean field theory
• Double-exchange theory of ferroelectric polarization in orthorhombic manganites with twofold periodic magnetic texture
• Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure
• First-principles prediction of energy band gaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation
• Optimized Effective Potential Model for the Double Perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Band filling dependence of the Curie temperature in CrO2
• Linear Response Based Theories for Dzyaloshinskii-Moriya Interactions
• First principles investigation of exchange interactions in quasi-one-dimensional antiferromagnet CaV2O4
• Theoretical Analysis of Electronic and Magnetic Properties of NaV${}_2$O${}_4$: Crucial Role of the Orbital Degrees of Freedom
• Resolving the Body-Order Paradox of Machine Learning Interatomic Potentials
• Hund's metallicity enhanced by van Hove singularity in cubic perovskite systems
• Ferromagnetic Ferroelectricity due to Orbital Ordering