First principle study of effect of Fe impurity on electronic structure and activation of sphalerite surface

Zhongguo Youse Jinshu Xuebao/Chinese Journal of Nonferrous Metals

Volumn 19, Issue 8, 2009, Pages 1517-1523

  Chen, Jian Hua ^a   Chen, Ye ^a   Zeng, Xiao Qin ^a   Li, Yu Qiong ^a  

^a GUANGXI UNIVERSITY   (China)

Author keywords

Copper activation; Density functional theory (DFT); Iron impurity; Sphalerite

Indexed keywords

BAND GAPS; COPPER ACTIVATION; CU ADSORPTION; CU ATOMS; D ORBITALS; DENSITY FUNCTIONAL THEORY (DFT); ENERGY BAND; FE ATOMS; FE DOPING; FE IMPURITY; FE-DOPED; FIRST-PRINCIPLE STUDY; IMPURITY LEVEL; IRON IMPURITY; PLANE WAVE; PSEUDOPOTENTIAL APPROACH; SPHALERITE; ZN ATOMS;

ADSORPTION; ATOMS; COPPER; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; PROBABILITY DENSITY FUNCTION; SULFIDE MINERALS; SURFACE REACTIONS; WAVE FUNCTIONS; ZINC; ZINC ALLOYS; ZINC SULFIDE;

DENSITY FUNCTIONAL THEORY;

EID: 70349250525     PISSN: 10040609     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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