Density functional study of the electronic structure and lattice dynamics of SrCl2

V, Kanchana and Vaitheeswaran, G and Souvatzis, P and Eriksson, O and Lebegue, S (2010) Density functional study of the electronic structure and lattice dynamics of SrCl2. Journal of Physics Condensed Matter, 22 (44). pp. 1-7. ISSN 0953-8984

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Abstract

A theoretical study of the structural, electronic, optical and lattice dynamical properties of SrCl2 in the cubic fluorite structure has been performed using first-principles calculations. The calculated ground state and elastic properties are in good agreement with the experiments. The calculated band gap is underestimated within the generalized gradient approximation for the exchange and correlation functional. GW calculations have been performed in order to improve the band gap and good agreement with the experiment is obtained. The phonon dispersion relations are discussed in detail in addition to the ground state and elastic properties. Also, the optical properties are computed with DFT corrected by the GW approximation.

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IITH Creators:
IITH CreatorsORCiD
V, KanchanaUNSPECIFIED
Item Type: Article
Uncontrolled Keywords: Band gaps; Density-functional study; Elastic properties; Exchange and correlation; First-principles calculation; Fluorite structure; Generalized gradient approximations; GW approximation; GW calculations; Lattice dynamical properties; Lattice dynamics; Phonon dispersions; Theoretical study Engineering controlled terms: Elasticity; Electronic structure; Energy gap; Experiments; Ground state; Lattice vibrations; Solids
Subjects: Others > Optical design & engineering
Physics > Electricity and electronics
Divisions: Department of Physics
Depositing User: Mr. Siva Shankar K
Date Deposited: 13 Oct 2014 05:13
Last Modified: 14 Aug 2017 06:53
URI: http://raiith.iith.ac.in/id/eprint/199
Publisher URL: https://doi.org/10.1088/0953-8984/22/44/445402
OA policy: http://www.sherpa.ac.uk/romeo/issn/0953-8984/
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