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

References in corpus (18)

• Screened Coulomb interaction in the maximally localized Wannier basis
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Orbital Physics in the Perovskite Ti Oxides
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Orbital-Spin Structure and Coupling to Lattice in RTiO${}_3$ with R=La,Pr,Nd and Sm
• Lattice Distortion and Magnetism of 3d-$t_{2g}$ Perovskite Oxides
• Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with Density Functional Approach
• Doped Mott insulator as the origin of heavy Fermion behavior in LiV2O4
• Quantum-number projection in the path-integral renormalization group method
• Structural, electronic, and magneto-optical properties of YVO${}_3$
• Crystal-field splitting for low symmetry systems in ab initio calculations
• Lattice Distortion and Magnetic Ground State of YTiO${}_3$ and LaTiO${}_3$
• Orbital Polarization in Itinerant Magnets
• Fingerprints of Spin-Orbital Physics in Crystalline O${}_2$
• First-Principles Computation of YVO3; Combining Path-Integral Renormalization Group with Density-Functional Approach
• 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 (8)

• Magnetic-field control of the electric polarization in BiMnO3
• Orbital Ordering and Magnetic Interactions in BiMnO${}_3$
• First-principles study of phase stability of Gd-doped EuO and EuS
• Spin-spiral inhomogeneity as the origin of ferroelectricity in orthorhombic manganites
• Magnetic order near 270 K in mineral and synthetic Mn${}_2$FeSbO${}_6$ ilmenite
• Magnetic ground state and multiferroicity in BiMnO${}_3$
• Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure
• Optimized Effective Potential Model for the Double Perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6