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

Autor: Hamli, Meryem, Bensaid, Djillali, Bouzouira, Noureddine, Dine el Hannani, Mohammed, Azzaz, Yahia, Doumi, Bendouma
Zdroj: Indian Journal of Physics; May2022, Vol. 96 Issue 6, p1663-1672, 10p
Abstrakt: 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 Mn 2 PtZ (Z = V and Co) compound. L21, Xa and tetragonal structures are considered to verify the most stable phase. Within the framework of the plan Mn 2 PtZ (Z = 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 Mn 2 PtV and Mn 2 PtCo , respectively. The most contribution of the magnetic moment is due to the Mn atom, the total magnetic moments equal to 4.87 μ B and 9.012 μ 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 Mn 2 PtV compound. In addition, we give the two values of the curie temperatures for the two cubic structural phases. Finally, both full Heusler Mn 2 PtV and Mn 2 PtCo are a promising candidate for the use of future devices as spin-FETs and nonvolatile magnetic memory. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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