期刊
NEW JOURNAL OF PHYSICS
卷 20, 期 -, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1367-2630/aaf53f
关键词
electron-phonon interaction; GW approximation; density-functional theory; band gap renormalization
资金
- Austrian Science Fund (FWF) [I2460-N36]
- Norwegian Research Council of Norway [262339]
- SINTEF
- Austrian Science Fund (FWF) [I2460] Funding Source: Austrian Science Fund (FWF)
The magnitude of the renormalization of the band gaps due to zero-point motions of the lattice is calculated for 18 semiconductors, including diamond and silicon. This particular collection of semiconductors constitute a wide range of band gaps and atomic masses. The renormalized electronic structures are obtained using stochastic methods to sample the displacement related to the vibrations in the lattice. Specifically, a recently developed one-shot method is utilized where only a single calculation is needed to get similar results as the one obtained by standard Monte-Carlo sampling. In addition, a fast real-space GW method is employed and the effects of G(0)W(0) corrections on the renormalization are also investigated. We find that the band-gap renormalizations inversely depend on the mass of the constituting ions, and that for the majority of investigated compounds the G o W o corrections to the renormalization are very small and thus not significant.
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