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Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid functional has been proposed (Skone et al., Phys. Rev. B 89:195112, 2...

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Detalhes bibliográficos
Publicado no:Nanoscale Res Lett
Main Authors: Fritsch, Daniel, Morgan, Benjamin J., Walsh, Aron
Formato: Artigo
Idioma:Inglês
Publicado em: Springer US 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5216012/
https://ncbi.nlm.nih.gov/pubmed/28058655
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s11671-016-1779-9
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