Physica B 344 (2004) 334–342 Full potential calculation of structural, electronic and elastic properties of alkaline earth oxides MgO, CaO and SrO H. Baltache a, *, R. Khenata a , M. Sahnoun b , M. Driz a , B. Abbar c , B. Bouhafs c a Applied Materials Laboratory (AML), Electronics Department, University of Sidi-Bel-Abb " es, Sidi-Bel-Abb " es 22000, Algeria b Laboratoire de Physique Quantique et de Mod ! elisation Math ! ematique (LPQ3M), D ! epartement de Technologie, Universit ! e de Mascara, Mascara 29000, Algeria c Computational Materials Science Laboratory, Physics Department, University of Sidi-Bel-Abb " es, Sidi-Bel-Abb " es 22000, Algeria Received 16 September 2003; accepted 29 September 2003 Abstract AtheoreticalstudyofstructuralandelectronicpropertiesofMgO,CaOandSrOispresentedusingthefull-potential linearized augmented plane wave method. In this approach, the local density approximation was used for exchange- correlation potentials. Results are given for lattice constant, bulk modulus and its pressure derivative in both NaCl– (B1)andCsCl–(B2)structures.Bandstructure,densityofstatesandbandgap-pressurecoefficientsinNaCl–(B1)phase are also given. The results are compared with previous calculations and with experimental measurements. r 2003 Elsevier B.V. All rights reserved. Keywords: FP-LAPW; LDA; Band-gap pressure coefficient; Alkaline earth oxides 1. Introduction Recently, it has become possible to compute with a great accuracy an important number of electronicandstructuralparametersofsolidsfrom first-principal calculations. This kind of develop- ments in computer simulations has opened up many interesting and existing possibilities in condensed matter studies. For example, it is now possible to explain and to predict properties of solids which were previously inaccessible to experimentation. The relative stability of different crystallo- graphic phases and possible high pressure phase transformations among them have been of long standing interest in alkaline earth oxides MeO (Me=Mg, Ca, Sr). These oxides have been considered as a typical case for understanding bonding in ionic oxides and are also one of most fundamental materials for industrial sciences. This is because of their wide range of applications ranging from catalysis to microelectronics. For example, their catalytic properties are important for chemical engineering [1]. These oxides are important constituents of earth’s lower mantle where pressure reaches up to 140GPa. The electronic structure of these compounds inside the earth will be considerably changed compared to that at normal pressure. So ARTICLE IN PRESS *Corresponding author. Universite de Mascara, BP 736, Mascara 29000, Algeria. Fax: +213045804162. E-mail addresses: baltache@yahoo.fr (H. Baltache), khenata rabah@yahoo.fr (R. Khenata). 0921-4526/$-see front matter r 2003 Elsevier B.V. All rights reserved. doi:10.1016/j.physb.2003.09.274