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Abstracts
First principles calculations on structural, elastic and thermodynamic properties of K₂S have been made using the full-potential augmented plane-waves plus local orbitals within density functional theory using generalized gradient approximation for exchange correlation potentials. The ground state lattice parameter, bulk moduli have been obtained. The second-order elastic constants, Young and shear modulus, Poisson ratio, have also been calculated. Calculated structural, elastic and other parameters are in good agreement with available data. The elastic constants and thermodynamic quantities under high pressure and temperature are also calculated and discussed.
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Journal
Year
Volume
Issue
Pages
315-322
Physical description
Dates
published
2016-03
received
2015-1-018
Contributors
author
- Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria
author
- Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria
author
- Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria
author
- Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria
- Hassiba Ben Bouali University, Faculty of Sciences, Department of Physics, 02000 Chlef, Algeria
author
- Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria
author
- Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria
author
- Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria
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bwmeta1.element.bwnjournal-article-appv129n310kz