Atomistic study of structural, elastic, electronic and thermal properties of perovskites Ba(Ti,Zr,Nb)O3

Computational Materials Science

Volumn 39, Issue 4, 2007, Pages 896-902

  Iles, N ^a,c   Kellou, A ^b   Driss Khodja, K ^a   Amrani, B ^c   Lemoigno, F ^d   Bourbie, D ^a   Aourag, H ^e  

^a UNIVERSITY OF ORAN   (Algeria)

^b UNIVERSITY OF SCIENCES AND TECHNOLOGY HOUARI BOUMEDIENE   (Algeria)

^c UNIVERSITÉ DE MASCARA   (Algeria)

^d UNIV MONTPELLIER   (France)

^e UNIVERSITY OF TLEMCEN   (Algeria)

Author keywords

DFT; FP LAPW; GGA; Thermal properties

Indexed keywords

BARIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELASTICITY; ELECTRONIC PROPERTIES; GRADIENT METHODS; SPECIFIC HEAT; STRUCTURAL PROPERTIES; THERMAL EXPANSION;

FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVES (FPLAPW); GENERALIZED GRADIENT APPROXIMATION (GGA); VIBRATIONAL EFFECTS;

PEROVSKITE;

EID: 34248339108     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2006.10.012     Document Type: Article

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