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

Year 2024, Volume: 13 Issue: 3, 692 - 700, 26.09.2024

Erol Albayrak

https://doi.org/10.17798/bitlisfen.1476462

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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