Density functional theory study of influence of impurity on electronic properties and reactivity of pyrite

Transactions of Nonferrous Metals Society of China (English Edition)

Volumn 21, Issue 8, 2011, Pages 1887-1895

  Li, Yu Qiong ^a   Chen, Jian Hua ^a   Chen, Ye ^a   Guo, Jin ^a  

^a GUANGXI UNIVERSITY   (China)

Author keywords

density functional theory; electronic properties; impurity; pyrite; reactivity

Indexed keywords

CELL VOLUME; COVALENT INTERACTIONS; ELECTRONIC DENSITY; FRONTIER ORBITALS; HETEROATOMS; SUPER CELL;

ATOMS; ELECTRONIC PROPERTIES; IMPURITIES; OXYGEN; PYRITES; REACTIVITY (NUCLEAR);

DENSITY FUNCTIONAL THEORY;

EID: 80053315507     PISSN: 10036326     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1003-6326(11)60946-1     Document Type: Article

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