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

• Authors: F. Boufadi , K. Bidai , M. Ameri , A. Bentouaf , D. Bensaid , Y. Azzaz , I. Ameri
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

62.20.de; 81.40.Jj; 71.15.Ap; 62.20.dj

Discipline

• 62.20.de: Elastic moduli
• 71.15.Ap: Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)
• 62.20.dj: Poisson's ratio
• 81.40.Jj: Elasticity and anelasticity, stress-strain relations

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 3
• Pages: 315-322

Dates

published

2016-03

received

2015-1-018

Contributors

author

F. Boufadi

• Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

K. Bidai

• Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

M. Ameri

• Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

A. Bentouaf

• 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

D. Bensaid

• Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

Y. Azzaz

• Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, PO Box 89, Sidi-Bel-Abbes 22000, Algeria

author

I. Ameri

• Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria

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Identifiers

DOI

10.12693/APhysPolA.129.315