Journal Article

FZJ-2022-03726

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Quasiparticle Self-Consistent GW Study of Simple Metals

Friedrich, C. (Corresponding author)FZJ* ; Blügel, S.FZJ* ; Nabok, D.FZJ*

2022
MDPI Basel

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Please use a persistent id in citations: http://hdl.handle.net/2128/32075  doi:10.3390/nano12203660

Abstract: The GW method is a standard method to calculate the electronic band structure from first principles. It has been applied to a large variety of semiconductors and insulators but less often to metallic systems, in particular, with respect to a self-consistent employment of the method. In this work, we take a look at all-electron quasiparticle self-consistent GW (QSGW) calculations for simple metals (alkali and alkaline earth metals) based on the full-potential linearized augmented-plane-wave approach and compare the results to single-shot (i.e., non-selfconsistent) G0W0 calculations, density-functional theory (DFT) calculations in the local-density approximation, and experimental measurements. We show that, while DFT overestimates the bandwidth of most of the materials, the GW quasiparticle renormalization corrects the bandwidths in the right direction, but a full self-consistent calculation is needed to consistently achieve good agreement with photoemission data. The results mainly confirm the common belief that simple metals can be regarded as nearly free electron gases with weak electronic correlation. The finding is particularly important in light of a recent debate in which this seemingly established view has been contested.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)
5. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

Appears in the scientific report 2022

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