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• W2963115187 abstract "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 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. Researchers have developed a new approach for understanding the properties of correlated electron materials. Finding a framework to explain and predict the properties of materials from first-principles—starting with the basic laws of physics—is one of the primary goals of theoretical physics. However, the physical properties of correlated electron materials, unlike those of simple materials such as noble metals and semiconductors, are notoriously difficult to predict. Now, Gabriel Kotliar at Rutgers University, together with colleagues in the USA and the UK, has developed an approach based on a combination of a first-principles theory widely used for semiconductors and an effective model theory successful for correlated electron materials. This new approach has provided spectral and magnetic properties that are in good agreement with experimental findings. This strategy provides a promising new way to study the electronic excitations of strongly correlated materials." @default.
• W2963115187 created "2019-07-30" @default.
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• W2963115187 date "2016-07-27" @default.
• W2963115187 modified "2023-10-11" @default.
• W2963115187 title "First-principles treatment of Mott insulators: linearized QSGW+DMFT approach" @default.
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• W2963115187 doi "https://doi.org/10.1038/npjquantmats.2016.1" @default.
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