Eur. Phys. J. B 47, 63-70 (2005)
DOI: 10.1140/epjb/e2005-00301-6

Structural, electronic and optical properties of fluorite-type compounds

R. Khenata^{1, 2}, B. Daoudi², M. Sahnoun¹, H. Baltache¹, M. Rérat³, A.H. Reshak⁴, B. Bouhafs⁵, H. Abid² and M. Driz<sup>1

1</sup>  Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Algeria
²  Applied Materials Laboratory (AML), Electronics Department, University of Sidi-Bel-Abbès, Algeria
³  Laboratoire de Chimie Théorique et Physico-Chimie Moléculaire-UMR 5624, Université de Pau, France
⁴  Physics Department, Indian Institute of Technology, Roorkee (Uttaranchal) 247667, India
⁵  Computational Materials Science Laboratory, Physics Department, University of Sidi-Bel-Abbès, Algeria

mohammed.sahnoun@unifr.ch

(Received 27 January 2005 / Received in final form 31 March 2005 / Published online 21 September 2005 )

Abstract
A theoretical study of structural, elastic, electronic and optical properties of CaF₂, SrF₂ and BaF₂ is presented, using the full-potential linearized augmented plane-wave (FPLAPW) method as implemented in the Wien97 code. In this approach the generalized gradient approximation (GGA) was used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative and elastic constants. Band structure, density of states, pressure coefficients of energy gaps and refractive indices are also given. The results are compared with previous calculations and experimental data.

PACS
71.15.Mb - Density functional theory, local density approximation, gradient and other corrections.
71.15.-m - Methods of electronic structure calculations.
62.20.Dc - Elasticity, elastic constants.
78.20.-e - Optical properties of bulk materials and thin films.

© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2005

The OpenURL standard is a protocol for transmission of metadata describing the resource that you wish to access. An OpenURL link contains article metadata and directs it to the OpenURL server of your choice. The OpenURL server can provide access to the resource and also offer complementary services (specific search engine, export of references...). The OpenURL link can be generated by different means.

• If your librarian has set up your subscription with an OpenURL resolver, OpenURL links appear automatically on the abstract pages.
• You can define your own OpenURL resolver with your EDPS Account. In this case your choice will be given priority over that of your library.
• You can use an add-on for your browser (Firefox or I.E.) to display OpenURL links on a page (see http://www.openly.com/openurlref/). You should disable this module if you wish to use the OpenURL server that you or your library have defined.