Journal of New Technology and Materials
Volume 12, Numéro 2, Pages 89-96
2022-12-20
The Effect Of Uniaxial Stress On Structural And Electronic Properties In Half-heusler Fevsb: Ab-initio Study
Authors : Benchehida Belkacem . Abbassa Hamza . Meskine Said . Abbes El Habib .
Abstract
From the first-principles calculations based on density functional theory with the generalized gradient approximation, structural, electronic and optical properties of FeVSb, half Heusler compound are calculated within the framework to understand the effect of both uniaxial and hydrostatic stress. The calculated total energy variation indicates that the ground state corresponds to the cubic structure for none magnetic (NM) state. The material undergoes a structural phase transition under a uniaxial pressure of 0.5 GPa, it is found very inferior than that under hydrostatic pressure (Bo Kong et al., Physica B. 406 (2011) 3003-3010). From both band structure and density of states, half Heusler alloy FeVSb is found to be a semiconductor with an energy gap of 0.34 eV. The study of the optical properties shows that the uniaxial stress contributes to the weakening of the optical properties of this material.
Keywords
Half Heusler ; Electronic ; thermoelectric ; FP-LAPW calculations
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