First principles study on the structural, magnetic and electronic properties of Te-doped BiF 3

Computational Materials Science

Volumn 60, Issue , 2012, Pages 212-216

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

^a XIANGTAN UNIVERSITY   (China)

^b CHANGZHOU UNIVERSITY   (China)

Author keywords

Conductivity; First principles calculations; Half metallic; Magnetic character

Indexed keywords

COHESIVE ENERGIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; FORMATION ENERGIES; HALF-METALLIC; HALF-METALLIC CHARACTERS; LEVEL SHIFT; MAGNETIC AND ELECTRONIC PROPERTIES; MAGNETIC CHARACTER; SPIN-DOWN; SPIN-UP; TE DOPING;

ATOMS; BISMUTH COMPOUNDS; CALCULATIONS; ELECTRIC CONDUCTIVITY; ENERGY GAP; ENERGY MANAGEMENT; FERMI LEVEL;

ELECTRONIC PROPERTIES;

EID: 84860504949     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.03.018     Document Type: Article

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