DFT-based study of the structural, electronic and hyperfine properties of the semiconducting alloys Sn1-xTixO2: HSE06 and non-regular TB-mBJ approach
Sign Up to like & getrecommendations! Published in 2019 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2019.121874
Abstract: Abstract We present here a Density Functional Theory-based ab-initio study of the structural and electronic properties of the semiconducting alloys Sn1-xTixO2 for x in the range 0.0 (rutile SnO2) to 1.0 (rutile TiO2). The hyperfine… read more here.
Keywords: mbj; sn1 xtixo2; study structural; structural electronic ... See more keywords
Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
Sign Up to like & getrecommendations! Published in 2018 at "Scientific Data"
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