Vacancy effects on structural and electronic properties of 4d transition-metal carbides

Computational Materials Science

Volumn 44, Issue 4, 2009, Pages 1071-1075

  Zaoui, A ^a   Kacimi, S ^a   Zaoui, M ^a   Bouhafs, B ^a  

^a UNIVERSITY OF SIDI BEL ABBES   (Algeria)

Author keywords

Density functional theory; Electronic structure; Local density approximation; Transition metal carbides; Vacancies

Indexed keywords

CARBIDES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LOCAL DENSITY APPROXIMATION; PROGRAMMING THEORY; SODIUM CHLORIDE; STOICHIOMETRY; TRANSITION METALS; VACANCIES;

AB-INITIO; AB-INITIO CALCULATIONS; FP-LAPW; FULL-POTENTIAL LINEAR AUGMENTED PLANE WAVES; LATTICE PARAMETERS; NACL TYPES; SUB-LATTICES; SUPER CELLS; TRANSITION-METAL CARBIDES; VACANCY EFFECTS;

DENSITY FUNCTIONAL THEORY;

EID: 58849134831     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2008.07.029     Document Type: Article

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