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The 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 Q4 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.
We study the high harmonic generation (HHG) in Mott insulators using Floquet dynamical mean-field theory (DMFT). We show that the main origin of the HHG in Mott insulators is the doublon-holon recombination, and that the character of the HHG spectrum
While in strongly correlated materials one often focuses on local electronic correlations, the influence of non-local exchange and correlation effects beyond band-theory can be pertinent in systems with more extended orbitals. Thus in many compounds
We present an efficient textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluati
We use the slave-spin mean-field approach to study particle-hole symmetric one- and two-band Hubbard models in presence of Hunds coupling interaction. By analytical analysis of Hamiltonian, we show that the locking of the two orbitals vs.,orbital-sel
We discuss the recently proposed LDA+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials. In this app