Theoretical Investigation of The Properties of LiRuAs Semi-Heusler Alloy via Density Function Theory

Abstract

The structural, thermal, electronic and elastic properties of LiRuAS Semi Heusler alloy were investigated using a generalized gradient approximation (GGA) approach, which employs a density functional theory (DFT) to examine the alloy's optimized equilibrium lattice parameter. The optimized lattice parameter was found to be 5.601 Å. The results of the calculations indicate that the alloy was mechanically stable. Additionally, owing to the modulus and certain ratios, such as the bulk modulus Young's modulus the alloy was found to have low compressibility and a soft, ductile and anisotropic natüre. The Debye temperature of the alloy was calculated to be 281.186 K. We believe that the LiRuAs SH alloy may be particularly useful for magnetic field shielding applications due to its metallic conductive and nonmagnetic nature.