Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds

R. Khenata , M. Sahnoun , H. Baltache , Michel Rérat (1) , A.H. Reshak , Y. Al-Douri , B. Bouhafs

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Theoretical studies of structural, elastic and electronic properties of spinel MgAl2O4 and ZnAl2O4 oxides are presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, and its pressure derivative. The band structure, density of states, pressure coefficients of energy gaps and elastic constants are also given. We present a detailed comparison with available experimental data and previous calculations. Good agreement is found. © 2005 Elsevier B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

R. Khenata, M. Sahnoun, H. Baltache, Michel Rérat, A.H. Reshak, et al.. Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds. Physics Letters A, 2005, 344 (2-4), pp.271-279. ⟨10.1016/j.physleta.2005.06.043⟩. ⟨hal-01610597⟩