The replacement reflection of a transition metal 3d3 by 3d7 on 4a site in Mn2PtZ compounds: FP-LAPW approach

Autor: Meryem Hamli, Bendouma Doumi, Noureddine Bouzouira, Mohammed Dine el Hannani, Y. Azzaz, Djillali Bensaid
Rok vydání: 2021
Předmět:
Zdroj: Indian Journal of Physics. 96:1663-1672
ISSN: 0974-9845
0973-1458
Popis: We perform a first-principles calculation to understand the effect of the additional valence electron of the transition atom in Wyckoff position 4 a, on the electronic structure, magnetic and structural stability of the full Heusler $${\mathrm{Mn}}_{2}\mathrm{PtZ}(\mathrm{Z}=\mathrm{V and Co})$$ compound. L21, Xa and tetragonal structures are considered to verify the most stable phase. Within the framework of the plan $${\mathrm{Mn}}_{2}\mathrm{PtZ}(\mathrm{Z}=\mathrm{V and Co})$$ favored the ferromagnetic configuration in the L21 structure. The results show that the 63% and 91% spin polarization at the Fermi level for $${\mathrm{Mn}}_{2}\mathrm{PtV}$$ and $${\mathrm{Mn}}_{2}\mathrm{PtCo}$$ , respectively. The most contribution of the magnetic moment is due to the Mn atom, the total magnetic moments equal to $${4.87\upmu }_{\mathrm{B}}$$ and $${9.012\upmu }_{\mathrm{B}}$$ have been reported. To prove the half metallicity of our compound, we used the GGA + U approach. Within the framework of this approach, the value gap in the minority spin band is 0.755 eV, more, the magnetic moment satisfying the Slater-Pauling rule for the $${\mathrm{Mn}}_{2}\mathrm{PtV}$$ compound. In addition, we give the two values of the curie temperatures for the two cubic structural phases. Finally, both full Heusler $${\mathrm{Mn}}_{2}\mathrm{PtV}$$ and $${\mathrm{Mn}}_{2}\mathrm{PtCo}$$ are a promising candidate for the use of future devices as spin-FETs and nonvolatile magnetic memory.
Databáze: OpenAIRE
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