First-principles calculations on Hg-doped anatase Ti02 with and without 0 vacancy

Solid State Communications

Volumn 165, Issue , 2013, Pages 15-18

  Zhengn, S K ^a   Wu, Guohao ^a   Liu, Lei ^a  

^a HEBEI UNIVERSITY   (China)

Author keywords

A. Hg doped Ti02; D. Electronic structure; D. Optical properties

Indexed keywords

BAND STRUCTURE; CALCULATIONS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; ENERGY GAP; LATTICE THEORY; OPTICAL PROPERTIES; TITANIUM DIOXIDE;

A. HG DOPED TI02; ABSORPTION EDGES; ANATASE TIO2; BLUE SHIFT; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES CALCULATION; O VACANCIES; SUPER CELL;

DENSITY FUNCTIONAL THEORY;

EID: 84885094964     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2013.04.017     Document Type: Article

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