Structural, electronic and optical properties of fluorite-type compounds

R. Khenata , B. Daoudi , M. Sahnoun , H. Baltache , Michel Rérat (1) , A.H. Reshak , B. Bouhafs , H. Abid , M. Driz

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

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

Domaines: Chimie théorique et/ou physique

R. Khenata, B. Daoudi, M. Sahnoun, H. Baltache, Michel Rérat, et al.. Structural, electronic and optical properties of fluorite-type compounds. The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 47 (1), pp.63-70. ⟨10.1140/epjb/e2005-00301-6⟩. ⟨hal-01610593⟩