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 Creators	ORCiD
V, Kanchana	UNSPECIFIED

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:

Users 3 not found.

Date Deposited:

13 Oct 2014 05:13

Last Modified:

14 Aug 2017 06:53

URI:

http://raiithold.iith.ac.in/id/eprint/199