https://doi.org/10.1140/epjb/e2005-00301-6
Structural, electronic and optical properties of fluorite-type compounds
1
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
Corresponding author: a mohammed.sahnoun@unifr.ch
Received:
27
January
2005
Revised:
31
March
2005
Published online:
21
September
2005
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
