The European Physical Journal B

, Volume 61, Issue 2, pp 165–171 | Cite as

Structural, electronic and optical properties of SrCl2 under hydrostatic stress

  • Y. Benmimoun
  • A. Bouhemadou
  • R. Khenata
  • A. H. Reshak
  • B. Amrani
  • M. Ameri
  • H. Baltache
Solids and Liquids

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 Γ 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) 

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Copyright information

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

Authors and Affiliations

  • Y. Benmimoun
    • 1
  • A. Bouhemadou
    • 2
  • R. Khenata
    • 1
  • A. H. Reshak
    • 3
  • B. Amrani
    • 1
  • M. Ameri
    • 4
  • H. Baltache
    • 1
  1. 1.Institute of Science and Technology, University of MascaraMascaraAlgeria
  2. 2.Department of PhysicsFaculty of Science, University of SetifSetifAlgeria
  3. 3.Institute of Physical Biology, University of S. Bohemia, Institute of System Biology and Ecology Academy of SciencesNove HradyCzech Republic
  4. 4.Department of PhysicsFaculty of Science, University Djilali LiabèsSid-Bel-AbbèsAlgeria

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