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| Format: | Preprint |
| Veröffentlicht: |
2024
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| Online-Zugang: | https://arxiv.org/abs/2403.08483 |
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| _version_ | 1866911795994689536 |
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| author | Jabar, A. Benyoussef, S. Bahmad, L. |
| author_facet | Jabar, A. Benyoussef, S. Bahmad, L. |
| contents | 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 Ω-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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_08483 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Study of Physical Characteristics of the New Half-Heusler Alloy BaHgSn by DFT Analysis Jabar, A. Benyoussef, S. Bahmad, L. Materials Science 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 Ω-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. |
| title | Study of Physical Characteristics of the New Half-Heusler Alloy BaHgSn by DFT Analysis |
| topic | Materials Science |
| url | https://arxiv.org/abs/2403.08483 |