Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA
Djallal Eddine Mellah,
Kamel Demmouche,
Djamel Bezzerga
Abstract:In this study, we investigated the effects of mechanical strain, including both tensile and compressive strains, on the electronic properties and dynamical stability of two ternary half-Heusler compounds: TiIrSb and ZrIrSb. We employed the plan wave pseudo-potential method (PW-PP) within the density functional theory (DFT) framework. Our calculations were performed using both the GGA-PBE and Meta-GGA-SCAN approximations. Furthermore, to compute the phonon dispersion, we employed the R2SCAN functional instead o… Show more
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