Physics Letters A 344 (2005) 271–279 www.elsevier.com/locate/pla Full-potential calculations of structural, elastic and electronic properties of MgAl 2 O 4 and ZnAl 2 O 4 compounds R. Khenata a,∗ , M. Sahnoun a , H. Baltache a , M. Rérat c , Ali H. Reshak d , Y. Al-Douri e , B. Bouhafs b a Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Université de Mascara, Algeria b Modelling and Simulations in Materials Science Laboratory, Physics Department, University of Sidi-Bèl-Abbès, Algeria c Laboratoire de Chimie Théorique et Physico-Chimie Moléculaire-UMR 5624, Université de Pau, France d Physics Department, Indian Institute of Technology, Roorkee 247667, India e Ibnu Sina Institute for Fundamental Science Studies, University of Technology, Malaysia Received 8 February 2005; received in revised form 1 June 2005; accepted 3 June 2005 Available online 11 July 2005 Communicated by C.R. Doering Abstract Theoretical studies of structural, elastic and electronic properties of spinel MgAl 2 O 4 and ZnAl 2 O 4 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. PACS: 75.15.Mb; 71.15.Ap; 73.20.At; 74.25.Gz; 62.20.Dc Keywords: FP-LAPW; LDA; Spinel oxides; Elasticity; Electronic band structure 1. Introduction Recently, it has become possible to compute with a great accuracy an important number of electronic * Corresponding author. E-mail address: khenata_rabah@yahoo.fr (R. Khenata). and structural parameters of solids from first-principal calculations. This kind of developments in computer simulations has opened up many interesting and ex- isting possibilities in condensed matter studies. For example, it is now possible to explain and to predict properties of solids which were previously inaccessi- ble to experiments. 0375-9601/$ – see front matter  2005 Elsevier B.V. All rights reserved. doi:10.1016/j.physleta.2005.06.043