Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms

We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke Johnson potential (MBJ). This data is distributed publicly thr...

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Detalhes bibliográficos
Publicado no:Sci Data
Main Authors: Choudhary, Kamal, Zhang, Qin, Reid, Andrew C.E., Chowdhury, Sugata, Van Nguyen, Nhan, Trautt, Zachary, Newrock, Marcus W., Congo, Faical Yannick, Tavazza, Francesca
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group 2018
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Data Descriptor
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5944908/
https://ncbi.nlm.nih.gov/pubmed/29737975
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2018.82
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