Electronic structure calculations of i and Mn doped BiOCl with modified Becke-Johnson potential

Computational Materials Science

Volumn 85, Issue , 2014, Pages 138-141

  Wang, Chengduo ^a   Qiu, Hai ^a   Inoue, Tadanobu ^a   Yao, Qiwen ^a  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

BiOCl; Doping; Electronic structures; First principles; Visible light

Indexed keywords

BIOCL; ELECTRONIC STRUCTURE CALCULATIONS; EXPERIMENTAL VALUES; FIRST PRINCIPLES; FIRST PRINCIPLES METHOD; GENERALIZED GRADIENT APPROXIMATIONS; VISIBLE LIGHT; VISIBLE-LIGHT PHOTOCATALYSIS;

CALCULATIONS; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; ENERGY GAP;

MANGANESE;

EID: 84893141640     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.12.056     Document Type: Article

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