Spin-polarized DFT calculations for physical properties of novel KVSb half-Heusler compound for spintronic and thermodynamic applicability
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866910480965042176 |
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| author | Kumar, Ashwani Anupam Gupta, Shyam L. Kumar, Sumit Kumar, Vipan Diwaker |
| author_facet | Kumar, Ashwani Anupam Gupta, Shyam L. Kumar, Sumit Kumar, Vipan Diwaker |
| contents | In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory models in Wien2k simulation package. The dynamic phase stability is computed in phase type I, II & III phase configurations by optimising their energy. It is observed that given compound is more stable in spin-polarised state of phase type I. To explore the electronic band structure, we apply the generalised gradient approximation. The electronic band profile of the Heusler alloy display a half-metallic nature. Moreover, the calculated second-order elastic parameters divulge the ductile nature. To understand the thermodynamical and thermoelectric stability of the alloy at various temperature and pressures ranges we have utilised the Quasi-Harmonic Debye model. The computed value of magnetic moment found in good agreement with Slater-Pauling rule. Our findings confirms that the predicted half Heusler alloy can be used in various spintronics and thermoelectric applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_06656 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Spin-polarized DFT calculations for physical properties of novel KVSb half-Heusler compound for spintronic and thermodynamic applicability Kumar, Ashwani Anupam Gupta, Shyam L. Kumar, Sumit Kumar, Vipan Diwaker Materials Science In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory models in Wien2k simulation package. The dynamic phase stability is computed in phase type I, II & III phase configurations by optimising their energy. It is observed that given compound is more stable in spin-polarised state of phase type I. To explore the electronic band structure, we apply the generalised gradient approximation. The electronic band profile of the Heusler alloy display a half-metallic nature. Moreover, the calculated second-order elastic parameters divulge the ductile nature. To understand the thermodynamical and thermoelectric stability of the alloy at various temperature and pressures ranges we have utilised the Quasi-Harmonic Debye model. The computed value of magnetic moment found in good agreement with Slater-Pauling rule. Our findings confirms that the predicted half Heusler alloy can be used in various spintronics and thermoelectric applications. |
| title | Spin-polarized DFT calculations for physical properties of novel KVSb half-Heusler compound for spintronic and thermodynamic applicability |
| topic | Materials Science |
| url | https://arxiv.org/abs/2406.06656 |