A computational study of the structural and thermal conduct of MgCrH3 and MgFeH3 perovskite-type hydrides: FP-LAPW and BoltzTraP insight
The structural and thermal conduct of MgCrH3 and MgFeH3 perovskite have been investigated using the full-potential linearized augmented plane wave (FPLAPW) method and the BoltzTraP package, implemented in the Wien2k code. The calculations involved fitting the Murnaghan equation of state to the calcu...
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| Principais autores: | , , , , , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
EDP Sciences
2024-01-01
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| Serier: | E3S Web of Conferences |
| Online adgang: | https://www.e3s-conferences.org/articles/e3sconf/pdf/2024/112/e3sconf_msms2e2024_02003.pdf |
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