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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Dades bibliogràfiques
Publicat a:Proc Natl Acad Sci U S A
Autors principals: 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
Format: Artigo
Idioma:Inglês
Publicat: National Academy of Sciences 2017
Matèries:
Physical Sciences
Accés en línia: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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