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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Publicado en:Proc Natl Acad Sci U S A
Autores principales: 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
Lenguaje:Inglês
Publicado: National Academy of Sciences 2017
Materias:
Physical Sciences
Acceso en línea: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
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares