期刊
PHYSICAL REVIEW B
卷 90, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.165133
关键词
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资金
- Swiss National Science Foundation [200020-134600, 200020-152799]
- Swiss National Science Foundation (SNF) [200020_134600] Funding Source: Swiss National Science Foundation (SNF)
We study the effect of starting point and self-consistency within GW on the band-edge positions of semiconductors and insulators. Compared to calculations based on a semilocal starting point, the use of a hybrid-functional starting point shows a larger quasiparticle correction for both band-edge states. When the self-consistent treatment is employed, the band-gap opening is found to result mostly from a shift of the valence-band edge. Within the non-self-consistent methods, we analyse the performance of empirical and nonempirical schemes in which the starting point is optimally tuned. We further assess the accuracy of the band-edge positions through the calculation of ionization potentials of surfaces. The ionization potentials for most systems are reasonably well described by one-shot calculations. However, in the case of TiO2, we find that the use of self-consistency is critical to obtain a good agreement with experiment.
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