Ab initio structural and energetic study of LaMO3 (M = Al, Ga) perovskites

Journal of Physics and Chemistry of Solids

Volumn 68, Issue 4, 2007, Pages 570-575

  Wu, Bo ^a,b   Zinkevich, Matvei ^a   Aldinger, Fritz ^a   Zhang, Wenqing ^c  

^a UNIVERSITY OF STUTTGART   (Germany)

^b FUZHOU UNIVERSITY   (China)

^c SHANGHAI INSTITUTE OF CERAMICS   (China)

Author keywords

A. Ceramics; A. Inorganic compounds; C. Ab initio calculations; D. Crystal structure; D. Thermodynamic properties

Indexed keywords

APPROXIMATION THEORY; CERAMIC MATERIALS; CRYSTAL LATTICES; DENSITY FUNCTIONAL THEORY; INORGANIC COMPOUNDS; THERMODYNAMIC PROPERTIES;

AB INITIO CALCULATIONS; BINARY OXIDES; LOCAL DENSITY APPROXIMATION (LDA); PROJECTOR AUGMENTED WAVE METHOD (PAW);

PEROVSKITE;

EID: 34147196241     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2007.01.031     Document Type: Article

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