First Principles Study of Mechanical Stability and Thermodynamic Properties of K2S under Pressure and Temperature Effect

F. Boufadi a, K. Bidai a, M. Ameria, A. Bentouafa,b, D. Bensaid a, Y. Azzaz a, and I. Ameri c aLaboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria bHassiba Ben Bouali University, Faculty of Sciences, Department of Physics, 02000 Chlef, Algeria cDjillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria

Received: October 18, 2015

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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.

DOI: 10.12693/APhysPolA.129.315 PACS numbers: 62.20.de, 81.40.Jj, 71.15.Ap, 62.20.dj