First principles investigation of the effects of Bi vacancy on the magnetic, conductive and electrochemical properties of BiF3

Computational Materials Science

Volumn 68, Issue , 2013, Pages 117-120

  Yang, Zhenhua ^a   Pei, Yong ^a   Wang, Xianyou ^a   Liu, Li ^a   Su, Xuping ^a,b  

^a XIANGTAN UNIVERSITY   (China)

^b CHANGZHOU UNIVERSITY   (China)

Author keywords

Bi vacancy; Conductivity; First principles calculations; Formation energy

Indexed keywords

ELECTRIC CONDUCTIVITY; ELECTROCHEMICAL PROPERTIES; MAGNETISM;

FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; FORMATION ENERGIES; POLARIZED CHARACTERS; RICH CONDITIONS; VACANCY FORMATION ENERGIES;

CALCULATIONS;

EID: 84869868294     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.10.003     Document Type: Article

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