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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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Detalles Bibliográficos
Autores principales:	Choudhary, Kamal, Zhang, Qin, Reid, Andrew C.E., Chowdhury, Sugata, Van Nguyen, Nhan, Trautt, Zachary, Newrock, Marcus W., Congo, Faical Yannick, Tavazza, Francesca
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group 2018
Materias:	Data Descriptor
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5944908/ https://www.ncbi.nlm.nih.gov/pubmed/29737975 http://dx.doi.org/10.1038/sdata.2018.82

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