Study of Physical Characteristics of the New Half-Heusler Alloy BaHgSn by DFT Analysis
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 20x1018 -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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