First-principles calculations on structural, magnetic and electronic properties of oxygen doped BiF3

Computational Materials Science

Volumn 50, Issue 11, 2011, Pages 3131-3135

  Yang, Zhenhua ^a   Wang, Xianyou ^a   Liu, Li ^a   Yang, Shunyi ^a   Su, Xuping ^a  

^a XIANGTAN UNIVERSITY   (China)

Author keywords

Electronic structures; First principles calculations; O doping

Indexed keywords

COHESIVE ENERGIES; DENSITY FUNCTION THEORY; DENSITY OF STATE; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; HALF-METALLIC; IONIC BONDS; LI-ION BATTERIES; MAGNETIC AND ELECTRONIC PROPERTIES; MAGNETIC CHARACTER; OXYGEN-DOPED; POTENTIAL APPLICATIONS; TETRAHEDRAL SITES;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; PROBABILITY DENSITY FUNCTION; STRONTIUM COMPOUNDS;

CALCULATIONS;

EID: 79960368113     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.05.040     Document Type: Article

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