GUEDDIM, A.; FAKROUN, N.; BOUARISSA, N.; VILLESUZANNE, Antoine

doi:10.1016/j.matchemphys.2009.08.012

Métadonnées

Afficher la notice complète

Licence d’utilisation du document

GUEDDIM, A.
Department of Electronics

FAKROUN, N.
Department of Electronics

BOUARISSA, N.
Department of Physics

Langue

Article de revue

Ce document a été publié dans

Materials Chemistry and Physics. 2009, vol. 118, n° 2-3, p. 427-431

Elsevier

Résumé en anglais

Structural and elastic properties of LaN at normal and high pressures are investigated using ab initio calculations based on full-potential linearized augmented plane wave (FP-LAPW) within both local density approximation (LDA) and generalized gradient approximation (GGA). Our results concerning equilibrium lattice parameter and bulk modulus agree well with the available experimental and previous theoretical findings. The transition pressure from NaCl (B1) to CsCl (B2) phase is found to be 31.05 GPa from LDA, and 42.2 GPa from GGA. To the best of our knowledge, the elastic properties for LaN in the B1 structure in the presence of pressure have never been reported so far. The linear pressure coefficients of elastic constants and their related bulk modulus are determined from the pressure dependence of these parameters. Furthermore, the mechanical stability criteria for LaN in B1 phase are found to be fulfilled at normal conditions.< Réduire

Mots clés en anglais

Structural properties

Elastic constants

Density functional calculation

LaN : High pressure

Métadonnées

Licence d’utilisation du document

A density functional study of structural and elastic properties of LaN under high pressure

Langue

Ce document a été publié dans

Résumé en anglais

Mots clés en anglais

DOI

Origine

Unités de recherche