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

Abstract

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 Mn2PtZðZ ¼ VandCoÞ compound. L21, Xa and tetragonal structures are considered to verify the most stable phase. Within the framework of the plan Mn2PtZðZ ¼ VandCoÞ favored the ferromagnetic configuration in the L21 structure. The results show that the 63% and 91% spin polarization at the Fermi level for Mn2PtV and Mn2PtCo, respectively. The most contribution of the magnetic moment is due to the Mn atom, the total magnetic moments equal to 4:87lB and 9:012lB 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 SlaterPauling rule for the Mn2PtV compound. In addition, we give the two values of the curie temperatures for the two cubic structural phases. Finally, both full Heusler Mn2PtV and Mn2PtCo are a promising candidate for the use of future devices as spin-FETs and nonvolatile magnetic memory.