Journal Article

FZJ-2024-02839

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Band gaps of insulators from moment-functional-based spectral density functional theory

Freimuth, F. (Corresponding author)FZJ* ; Blügel, S.FZJ* ; Mokrousov, Y.FZJ*

2023
Inst. Woodbury, NY

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Please use a persistent id in citations: doi:10.1103/PhysRevB.108.165137  doi:10.34734/FZJ-2024-02839

Abstract: Within the method of spectral moments it is possible to construct the spectral function of a many-electron system from the first 2P spectral moments (P=1,2,3,⋯). The case P=1 corresponds to standard Kohn-Sham density functional theory (KS-DFT). Taking P>1 allows us to consider additional important properties of the uniform electron gas (UEG) in the construction of suitable moment potentials for moment-functional-based spectral density functional theory (MFbSDFT). For example, the quasiparticle renormalization factor Z, which is not explicitly considered in KS-DFT, can be included easily. In the four-pole approximation of the spectral function of the UEG (corresponding to P=4) we can reproduce the momentum distribution, the second spectral moment, and the charge response acceptably well, while a treatment of the UEG by KS-DFT reproduces from these properties only the charge response. For weakly and moderately correlated systems we can reproduce the most important aspects of the four-pole approximation by an optimized two-pole model, which leaves out the low-energy satellite band. From the optimized two-pole model we extract parameter-free universal moment potentials for MFbSDFT, which improve the description of the band gaps in Si, SiC, BN, MgO, CaO, and ZnO significantly.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. DFG project 444844585 - Statische und dynamische Kopplung von Gitter- und elektronischen Freiheitsgraden in magnetisch geordneten Übergangsmetalldichalkogenieden (B06) (444844585) (444844585)
3. 3D MAGiC - Three-dimensional magnetization textures: Discovery and control on the nanoscale (856538) (856538)
4. SFB 1238 C01 - Strukturinversionsasymmetrische Materie und Spin-Orbit-Phänomene mittels ab initio (C01) (319898210) (319898210)
5. DFG project 448880005 - Ab-Initio Entdeckung topologischer magnetischer Hochtemperaturmaterialien (448880005) (448880005)

Appears in the scientific report 2024

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Database coverage:
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