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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Detalles Bibliográficos
Publicado en:Proc Natl Acad Sci U S A
Main Authors: 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
Formato: Artigo
Idioma:Inglês
Publicado: National Academy of Sciences 2017
Assuntos:
Physical Sciences
Acceso en liña: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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