First-principles study: Effect of relaxation on the geometrical structure of La0.5Co4Sb12

Materials Letters

Volumn 61, Issue 13, 2007, Pages 2648-2651

  Pan, Z J ^a   Zhang, L T ^a   Wu, J S ^a  

^a BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

Author keywords

Electronic structure; First principles; FLAPW; Relaxation

Indexed keywords

BOND LENGTH; CHARGE DENSITY; CHARGE DISTRIBUTION; CHEMICAL RELAXATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE;

BONDING CHARGE DENSITY; FIRST PRINCIPLES; FULL POTENTIAL LINEAR AUGMENTED PLANE WAVE (FLAPW);

LANTHANUM COMPOUNDS;

EID: 34247123636     PISSN: 0167577X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matlet.2006.10.018     Document Type: Article

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