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 $${\\mathrm{Mn}}_{2}\\mathrm{PtZ}(\\mathrm{Z}=\\mathrm{V and Co})$$\n compound. L21, Xa and tetragonal structures are considered to verify the most stable phase. Within the framework of the plan $${\\mathrm{Mn}}_{2}\\mathrm{PtZ}(\\mathrm{Z}=\\mathrm{V and Co})$$\n favored the ferromagnetic configuration in the L21 structure. The results show that the 63% and 91% spin polarization at the Fermi level for $${\\mathrm{Mn}}_{2}\\mathrm{PtV}$$\n and $${\\mathrm{Mn}}_{2}\\mathrm{PtCo}$$\n , respectively. The most contribution of the magnetic moment is due to the Mn atom, the total magnetic moments equal to $${4.87\\upmu }_{\\mathrm{B}}$$\n and $${9.012\\upmu }_{\\mathrm{B}}$$\n have been reported. To prove the half metallicity of our compound, we used the GGA\u2009+\u2009U approach. Within the framework of this approach, the value gap in the minority spin band is 0.755\xa0eV, more, the magnetic moment satisfying the Slater-Pauling rule for the $${\\mathrm{Mn}}_{2}\\mathrm{PtV}$$\n compound. In addition, we give the two values of the curie temperatures for the two cubic structural phases. Finally, both full Heusler $${\\mathrm{Mn}}_{2}\\mathrm{PtV}$$\n and $${\\mathrm{Mn}}_{2}\\mathrm{PtCo}$$\n are a promising candidate for the use of future devices as spin-FETs and nonvolatile magnetic memory.