Understanding band gaps of solids in generalized Kohn–Sham theory

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn–Sham (KS) potential substantially underestimates the fundamental gap, a major limitati...

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書誌詳細
出版年:Proc Natl Acad Sci U S A
主要な著者: Perdew, John P., Yang, Weitao, Burke, Kieron, Yang, Zenghui, Gross, Eberhard K. U., Scheffler, Matthias, Scuseria, Gustavo E., Henderson, Thomas M., Zhang, Igor Ying, Ruzsinszky, Adrienn, Peng, Haowei, Sun, Jianwei, Trushin, Egor, Görling, Andreas
フォーマット: Artigo
言語:Inglês
出版事項: National Academy of Sciences 2017
主題:
Physical Sciences
オンライン･アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC5358356/
https://ncbi.nlm.nih.gov/pubmed/28265085
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1621352114
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