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O: Fachverband Oberflächenphysik
O 42: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods III
O 42.5: Talk
Wednesday, March 20, 2024, 11:30–11:45, HE 101
Quasiparticle Self-Consistent GW Study of Simple Metals — •Christoph Friedrich, Stefan Blügel, and Dmitrii Nabok — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany
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 the light of a recent debate, in which this seemingly established view has been contested. D.N. and S.B. gratefully acknowledge financial support by the MaX Center of Excellence funded by the EU through the H2020-INFRAEDI-2018 (project: GA 824143).
Keywords: DFT; GW; metals; simple metals; band width