Structural, electronic and optical properties of SrCl2 under hydrostatic stress |
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Authors: | Y Benmimoun A Bouhemadou R Khenata A H Reshak B Amrani M Ameri H Baltache |
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Institution: | (1) 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, CZ -, 373 33 Nove Hrady, Czech Republic;(4) Department of Physics, Faculty of Science, University Djilali Liabès, 22000 Sid-Bel-Abbès, Algeria |
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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. |
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Keywords: | 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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