Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study

Souadia, Z. and Bouhemadou, A. and Khenata, R. and Al-Douri, Y. (2017) Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study. Physica B Condensed Matter, 521. pp. 204-214. ISSN 0921-4526

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Official URL: http://dx.doi.org/10.1016/j.physb.2017.07.004

Abstract

We report a detailed first-principles density functional calculations to understand the systematic trends for crystal structure, elastic and lattice dynamical properties of the anti-fluorite alkali metal tellurides M2Te depending from the type of the M cations (M are Li, Na, K and Rb). The calculated equilibrium lattice parameters are in very good agreement with the available experimental data. Single-crystal and polycrystalline elastic moduli and their related properties of the title compounds were calculated via the stress-strain method. The relatively weak values of the calculated elastic moduli demonstrate the weak resistance of these compounds to applied external forces. Phonon dispersion curves throughout the Brillouin zone and corresponding density of states were calculated using the linear response approach. No imaginary phonon modes were found, which indicate the dynamical stability of the examined materials. The atomic displacements at Γ point were determined. Low-frequency dielectric properties and infrared response were investigated.

Item Type: Article
Uncontrolled Keywords: Alkali metal tellurides; First-principles calculation; Elastic constants; Phonon dispersions; Dielectric properties
Subjects: Q Science > Q Science (General)
Q Science > QC Physics
Divisions: Nanotechnology & Catalysis Research Centre
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 03 Aug 2017 09:11
Last Modified: 03 Aug 2017 09:11
URI: http://eprints.um.edu.my/id/eprint/17607

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