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 exhibits mechanical stability, flexibility, non-magnetic conductivity, malleability, compressibility, and anisotropy.

Keywords

• Density Function Theory
• Semi Heusler Alloys
• Mechanical Stability.

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