The effect of uniaxial stress on structural and electronic properties in half-heusler FeVSb: ab-initio study
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Date
2022
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Oum-El-Bouaghi University
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.
Description
Keywords
Electronic, FP-LAPW calculations, Half Heusler, Thermoelectric