Abstract
AbstractThe theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of quantum materials cannot be predicted by the properties of individual electrons. One of the examples of scientific importance is strongly correlated electron system. Neither localized nor itinerant behaviors of electrons in partially filled 3d, 4f, and 5f orbitals give rise to rich physics such as Mott insulators, high-temperature superconductors, and superior thermoelectricity, but hinder quantitative understanding of low-lying excitation spectrum. Here we present a new first-principles approach to strongly correlated solids. It is based on a combination of the quasiparticle self-consistent GW approximation and the dynamical mean-field theory. The sole input in this method is the projector to the set of correlated orbitals for which all local Feynman graphs are being evaluated. For that purpose, we choose very localized quasiatomic orbitals spanning large energy window, which contains most strongly hybridized bands, as well as upper and lower Hubbard bands. The self-consistency is carried out on the Matsubara axis. This method enables the first-principles study of Mott insulators in both their paramagnetic and antiferromagnetic phases. We illustrate the method on the archetypical charge transfer correlated insulators La2CuO4 and NiO, and obtain spectral properties and magnetic moments in good agreement with experiments.
Highlights
The first-principles description of strongly correlated materials is currently regarded as one of the greatest challenges in condensed matter physics
The numerous successes of dynamical mean-field theory (DMFT) in different classes of correlated materials revived the interest in the long-sought goal of achieving a diagrammatically controlled approach to the quantum many-body problem of solids, starting from the Green’s function G and the screened Coulomb interactions W.6,7
Previous GW+DMFT studies typically used a G0, which depends on the local density approximation (LDA) starting point, and projectors spanning a relatively small energy window.[12,13,14,15]
Summary
The first-principles description of strongly correlated materials is currently regarded as one of the greatest challenges in condensed matter physics. Previous GW+DMFT studies typically used a G0, which depends on the LDA starting point, and projectors spanning a relatively small energy window.[12,13,14,15] In this work, we propose a different for the reaction is approximately Ud − 2Upd+Up and this should be the sum of the renormalized Ud and renormalized Up. In the simplest case, where we have one electron in p and d orbitals, approach to the level of self-consistency and the choice of the DMFT orbital.
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