Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
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DOI: 10.1038/sdata.2018.82
Abstract: 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… read more here.
Keywords: mbj; dielectric functions; computational screening; screening high ... See more keywords