Eur. Phys. J. B 61, 165-171 (2008)
DOI: 10.1140/epjb/e2008-00064-6

Structural, electronic and optical properties of SrCl₂ under hydrostatic stress

Y. Benmimoun¹, A. Bouhemadou², R. Khenata¹, A.H. Reshak³, B. Amrani¹, M. Ameri⁴ and H. Baltache<sup>1

1</sup>  Institute of Science and Technology, University of Mascara, 29000 Mascara, Algeria
²  Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
³  Institute of Physical Biology, University of S. Bohemia, Institute of System Biology and Ecology Academy of Sciences, Nove Hrady 373 33, Czech Republic
⁴  Department of Physics, Faculty of Science, University Djilali Liabès, 22000 Sid-Bel-Abbès, Algeria

a_bouhemadou@yahoo.fr
khenata_rabah@yahoo.fr

(Received 1st September 2007 / Received in final form 21 December 2007 / Published online 16 February 2008)

Abstract
The results of first-principles theoretical study of the structural, electronic and optical properties of SrCl₂ in its cubic structure, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this approach both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. We performed these calculations with and without spin-orbit interactions. Including spin-orbit coupling cause to lifts the triple degeneracy at point and a double degeneracy at X point. Results are given for structural properties. The pressure dependence of elastic constants and band gaps are investigated. The dielectric function, reflectivity spectra and refractive index are calculated up to 30 eV. Also we calculated the pressure and volume dependence of the static optical dielectric constant.

PACS
71.15.Ap - Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.).
78.40.Fy - Semiconductors.
78.20.Ci - Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity).

© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2008

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