Structural, elastic, electronic and thermodynamic properties of KTaO 3 and NaTaO3: Ab initio investigations

Computational Materials Science

Volumn 75, Issue , 2013, Pages 1-8

  Bouafia, H ^a   Hiadsi, S ^a   Abidri, B ^b   Akriche, A ^a   Ghalouci, L ^a   Sahli, B ^c  

^a UNIVERSITÉ DES SCIENCES ET DE LA TECHNOLOGIE D ORAN MOHAMED BOUDIAF   (Algeria)

^b UNIVERSITY OF SIDI BEL ABBES   (Algeria)

^c UNIVERSITY OF TIARET   (Algeria)

Author keywords

DFT; Elastic constants; EV GGA; FP (L)APW+lo; LDA (mbj); Perovskite; Thermodynamic properties

Indexed keywords

DENSITY FUNCTIONAL THEORY METHODS; DFT; EV-GGA; EXCHANGE-CORRELATION POTENTIAL; FP-(L)APW+LO; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVES; GENERALIZED GRADIENT APPROXIMATIONS; LDA-(MBJ);

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELASTIC MODULI; LATTICE CONSTANTS; MATERIALS PROPERTIES; PEROVSKITE;

THERMODYNAMIC PROPERTIES;

EID: 84876362887     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.03.030     Document Type: Article

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