First principles calculation of Manganese based half Heusler compounds
The Half-Heusler compounds exhibit a diverse range of tuneable properties including half-metallic ferromagnetism topological insulator, solar cells and thermoelectric converters. We have studied four half-Heusler compounds MnFeIn, MnFeGa, MnNiAs and MnNiSb. The nature and properties of half-heusler...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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V.N. Karazin Kharkiv National University Publishing
2020-08-01
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| Series: | East European Journal of Physics |
| Subjects: | |
| Online Access: | https://periodicals.karazin.ua/eejp/article/view/15549 |
| Summary: | The Half-Heusler compounds exhibit a diverse range of tuneable properties including half-metallic ferromagnetism topological insulator, solar cells and thermoelectric converters. We have studied four half-Heusler compounds MnFeIn, MnFeGa, MnNiAs and MnNiSb. The nature and properties of half-heusler compounds can be studied on the bases of their valance electron count. In this paper, Fe based compounds have 18 valence electrons; whereas 22 valence electrons in Ni based. The Density Functional Theory (DFT) has been performed with WIEN2k code. Ni based compounds with Mn located at octahedral sites are half-metals as revealed from the Density of States (DoS) and band structure calculations. In all of them, spin-up channels are conducting; whereas in MnNiAs and MnNiSb spin-down channels have the small band gaps. MnNiAs and MnNiSb exhibit half-metallic property with integer magnetic moments of 4 μB per formula unit and half-metallic gaps of 0.15 and 0.17 eV at their equilibrium volume respectively. |
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| ISSN: | 2312-4334 2312-4539 |