Elastic, mechanical, anisotropic, optical and magnetic properties of V₂NiSb Heusler alloy

Abstract

We have addressed the several unpublished elastic, mechanical, optical, anisotropic and magnetic properties of V2NiSb inverse Heusler alloy through the density functional theory (DFT) framework. Calculated elastic constants indicate mechanical stability and ductile mechanical character of the alloy. The alloy has high elastic anisotropy. Some optical properties like dielectric function, absorption, reflectance, optical conductivity, etc were also surveyed. According to the obtained results, V2NiSb is a good absorber and high refractive index material in the ultraviolet (UV) region. The magnetic results of the alloy signify typical ferromagnetism with 0.8 μ B total magnetic moment and compares well former findings. Our results may further shed light on the possible experimental researches of V2NiSb alloys for practical applications.

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX4 alloys via density functional theory

“…1 and table 1) of ZrTiX 4 (X = Cr, Mo, W) alloys in F-43m symmetry with space group number 216, full geometry optimization calculations were employed through generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) exchange-correlation energy of DFT [15,16]. The selected algorithm during geometry optimization was BFGS [17] to prevent any constraints. The Vanderbilt type of ultrasoft pseudopotential [18] was chosen for ion-electron interactions to save the computations time at a minimum without switching the accurateness of the results to a large extent.…”