First Principle Analysis of Novel Half Heusler Alloys VPdZ (Z= Ge, Sn) for thermodynamic, spintronics and optoelectronic applications
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866917775724773376 |
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| author | Kumar, Ashwani Gupta, Shyam Lal Kumar, Sumit Anupam Diwaker |
| author_facet | Kumar, Ashwani Gupta, Shyam Lal Kumar, Sumit Anupam Diwaker |
| contents | This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show stability in type-α ferromagnetic phase and have half-metallic band topologies. The half-metallic feature is indicated by the spin-polarized behavior that is revealed by the detailed profiles of the electronic band structures. According to the electronic band profiles both alloys are half-metallic, with indirect energy gaps in the spin down channel of 1.10 eV and 1.02 eV for VPdGe and VPdSn half Heusler alloys respectively. The Quasi-Harmonic Debye model helps study thermodynamic parameters, and the magnetic moment values align with the Slater-Pauling rule. The alloys have potential applications in thermodynamic, spintronic, and optoelectronic fields. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_09735 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First Principle Analysis of Novel Half Heusler Alloys VPdZ (Z= Ge, Sn) for thermodynamic, spintronics and optoelectronic applications Kumar, Ashwani Gupta, Shyam Lal Kumar, Sumit Anupam Diwaker Materials Science This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show stability in type-α ferromagnetic phase and have half-metallic band topologies. The half-metallic feature is indicated by the spin-polarized behavior that is revealed by the detailed profiles of the electronic band structures. According to the electronic band profiles both alloys are half-metallic, with indirect energy gaps in the spin down channel of 1.10 eV and 1.02 eV for VPdGe and VPdSn half Heusler alloys respectively. The Quasi-Harmonic Debye model helps study thermodynamic parameters, and the magnetic moment values align with the Slater-Pauling rule. The alloys have potential applications in thermodynamic, spintronic, and optoelectronic fields. |
| title | First Principle Analysis of Novel Half Heusler Alloys VPdZ (Z= Ge, Sn) for thermodynamic, spintronics and optoelectronic applications |
| topic | Materials Science |
| url | https://arxiv.org/abs/2409.09735 |