Elastic, mechanical and thermodynamic properties of zinc blende III-X (X= As, Sb): ab-initio calculations
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Date
2019-05-15
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جامعة الوادي - university of el oued
Abstract
In this work, density functional theory plane-wave full potential method, with local
density approximation (LDA) are used to investigate the structural, mechanical and
thermodynamic properties of of zincblende III-X ( X= As, Sb) compends. Comparison of the
calculated equilibrium lattice constants and experimental data shows very good agreement. The
elastic constants were determined from a linear fit of the calculated stress-strain function
according to Hooke’s law. From the elastic constants, the bulk modulus B, shear modulus G,
Young’s modulus E, Poisson’s ratio σ, anisotropy factor A, the ratio B/G and the hardness
parameter H for zincblende III-X ( X= As, Sb) compound are obtained. Our calculated elastic
constants indicate that the ground state structure of III-X ( X= As, Sb) is mechanically stable. The
sound velocities and Debye temperature are also predicted from elastic constants
Description
Article
Keywords
Mechanics, Mechanics, energy, DFT, LDA
Citation
IBRIR, Miloud. HADJAB, Moufdi. BATTAL, Gazi Yalcin. BOUZID, Fayçal. HADJ LARBI, Abderrahim. BOUDOUR, Samah. NEZZARI, Hassene. Elastic, mechanical and thermodynamic properties of zinc blende III-X (X= As, Sb): ab-initio calculations. International Journal of Energetica. Vo4. No 01.15/05/2019.faculty of technology. university of el oued. [visited in ../../….]. available from [copy the link here]