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Titre: Effect of pressure on the global and local properties of cubic perovskite crystals
Auteur(s): Ouahrani, Tarik
Merad Boudia, I
Baltache, H
Khenata, R
Bentalha, Z
Date de publication: aoû-2011
Editeur: University of Tlemcen
Résumé: The influence of pressure on the structural, elastic, thermal and bonding properties of four perovskite-type oxides AMO3 is studied from the point of view of the quantum theory of atoms in molecules. Ab initio investigations are performed by means of the full-potential linear augmented plane-wave method as implemented in the wien2k code. The integrated basin charges resulting from the topological analysis of electronic density provide a partition of the bulk modulus and compressibility into atomic contributions. Special attention is paid to the nonlinear behaviour of the local bonding properties.
Description: PHYSICA SCRIPTA, ISSN : 0031-8949, DOI: 10.1088/0031-8949/84/02/025704, Issue : 2, Volume :84, AOUT 2011.
ISSN: 0031-8949
Collection(s) :Articles internationaux

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