First-principles calculations to investigate structural, magnetic, electronic and elastic properties of full-Heusler alloys Co2MB (M=V, Mn)
| Autor: | Abderrahmane Cheriet, Linda Aissani, Akram Alhussein, Brahim Lagoun, M. Zaabat, Salah Khenchoul |
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| Přispěvatelé: | Laboratoire des Systèmes Mécaniques et d'Ingénierie Simultanée (LASMIS), Université de Technologie de Troyes (UTT) |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Spintronics Condensed matter physics Magnetic moment Fermi level Plane wave General Chemistry [CHIM.MATE]Chemical Sciences/Material chemistry Condensed Matter Physics WIEN2k Condensed Matter::Materials Science symbols.namesake Ferromagnetism Materials Chemistry symbols Density functional theory Anisotropy ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Solid State Communications Solid State Communications, 2021, 337, pp.114426. ⟨10.1016/j.ssc.2021.114426⟩ |
| ISSN: | 0038-1098 |
| DOI: | 10.1016/j.ssc.2021.114426⟩ |
| Popis: | We used the density functional theory (DFT) based on full-potential linearized augmented plane wave (FP-LAPW) method implemented in WIEN2K code, to predict the structural, magnetic, electronic and elastic properties of the full-Heusler alloys Co2MB (M = V,Mn) and their MB-terminated (001) surfaces behavior. We showed that the studied alloys are more stable in the ferromagnetic order than the non-magnetic order. The calculated spin magnetic moments of Co2VB and Co2MnB were in good agreement with Slater-Pauling rule. The bulk of Co2VB was predicted to be a half-metallic ferromagnet with Eg = 0.63 eV, and the Fermi level lies in the middle of the indirect gap, and the electrons at EF were fully spin-polarized, unlike to Co2MnB which behaves as a metal. The half-metallicity of the bulk Co2VB was destroyed at (001) surface due to the symmetry reduction. The calculated elastic constants showed that compounds are stable and exhibit a ductile behaviour. The Young's modulus 3D representation showed that studied materials display a strong anisotropy. |
| Databáze: | OpenAIRE |
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