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arXiv · 2403.08483

Study of Physical Characteristics of the New Half-Heusler Alloy BaHgSn by DFT Analysis

A. Jabar·S. Benyoussef·L. Bahmad
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Abstract

To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice parameters, we discover that half-Heusler BaHgSn exhibits a Dirac semimetal behavior with a band gap of 0.1 eV. Thomas Charpin's numerical first-principles calculation approach was applied to determine the elastic constants of hexagonal BaHgSn alloys. The material's optical characteristics verified its prospective use in infrared-visible devices. According to a thermo-electric properties analysis, at 20x10^18 {\Omega}-1.m-1.s-1, the electrical conductivity reaches its maximum after increasing gradually up to 500 K. Compared to other compounds, these results indicate that BaHgSn has potential for use in opto-electronic and thermo-electric devices.

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A. Jabar, S. Benyoussef, L. Bahmad. 2024-03-13. Study of Physical Characteristics of the New Half-Heusler Alloy BaHgSn by DFT Analysis. https://arxiv.org/abs/2403.08483

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