First-principles study on transition metal-doped anatase TiO2

Nanoscale Research Letters

Volumn 9, Issue 1, 2014, Pages 1-8

  Wang, Yaqin ^a   Zhang, Ruirui ^a   Li, Jianbao ^a   Li, Liangliang ^b   Lin, Shiwei ^a  

^a HAINAN UNIVERSITY   (China)

^b TSINGHUA UNIVERSITY   (China)

Author keywords

Band edge position; Electronic structure; First principles; Formation energy

Indexed keywords

CALCULATIONS; CHROMIUM COMPOUNDS; COBALT COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; MODEL STRUCTURES; NICKEL COMPOUNDS; REDOX REACTIONS; TITANIUM DIOXIDE;

BAND EDGE POSITION; FIRST PRINCIPLES; FORMATION ENERGIES; IMPURITY FORMATION ENERGY; THEORETICAL CALCULATIONS; TRANSITION METAL DOPING; ULTRASOFT PSEUDOPOTENTIALS; VISIBLE-LIGHT RESPONSE;

TRANSITION METALS;

EID: 84897766427     PISSN: 19317573     EISSN: 1556276X     Source Type: Journal    
DOI: 10.1186/1556-276X-9-46     Document Type: Article

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