Mentefa, Amal and Boufadi, Fatima Zohra and Ameri, Mohammed and Gaid, FerielOuarda and Bellagoun, Loubna and Odeh, Ali Abu and Al-Douri, Y. (2021) First-principles calculations to investigate structural, electronic, elastic, magnetic, and thermodynamic properties of full-Heusler Rh(2)MnZ (Z = Zr, Hf). Journal of Superconductivity and Novel Magnetism, 34 (1). pp. 269-283. ISSN 1557-1939, DOI https://doi.org/10.1007/s10948-020-05741-6.
Full text not available from this repository.Abstract
The structural, electronic, elastic, magnetic, and thermodynamic properties of two new Heusler alloys Rh(2)MnZ (Z = Zr, Hf) are studied based on the first principal calculation using the scheme of the generalized gradient approximation (GGA) of density function theory. The investigation was carried out in ferromagnetic (FM), anti-ferromagnetic (AFM), and the non-magnetic (NM) phases of the Cu2MnAl-type structure (regular structure) and Hg2CuTi-type-structure (inverse structure). Both alloys were found to be more stable in the ferromagnetic phase of the Cu2MnAl-type structure. The equilibrium lattice parameter in this structure is equal to 6.39 A for Rh2MnZr and 6.35 A for Rh2MnHf. The electronic properties reveled the metallic nature of the Heusler Rh(2)MnZ (Z = Zr, Hf) alloys. The interpretation of the elastic properties confirmed the elastic stability of the two alloys in the studied structure with a good agreement between the resulting bulk modulus from the structural properties and that of resulting from the elastic properties. Other elastic parameters such as modulus B, shear modulus G, Young's modulus E, Poisson's ratio (nu) and Pugh's ratio B/G, and the Zener anisotropy parameter A showed that the Rh(2)MnZ (Z = Zr, Hf) alloys are slightly deformed. They show high rigidity, anisotropic, and little deformation and behave in ductile way. The magnetic properties confirmed the ferromagnetic state of both compounds with computed total magnetic moment equal to 4.76 mu(B) for Rh2MnZr and 4.60 mu(B) for Rh2MnHf. The thermodynamic parameters were evaluated with various temperatures between 0 and 1200 K and a pressure from 0 to 50 GPa using the quasi-harmonic Debye model.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Heusler alloy; DFT; Elastic; FP-LMTO |
| Subjects: | Q Science > QC Physics |
| Depositing User: | Ms Zaharah Ramly |
| Date Deposited: | 13 Apr 2022 07:22 |
| Last Modified: | 13 Apr 2022 07:22 |
| URI: | http://eprints.um.edu.my/id/eprint/28763 |
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