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.

我们执行第一性原理计算，以了解Wyckoff 4a位过渡原子的附加价电子对整个Heusler的电子结构，磁性和结构稳定性的影响\（{\ mathrm {Mn}} _ { 2} \ mathrm {PtZ}（\ mathrm {Z} = \ mathrm {V and Co}）\）复合。L2 ₁，Xa和四方结构被认为是验证最稳定的相。在计划的框架内，\（{\ mathrm {Mn}} _ {2} \ mathrm {PtZ}（\ mathrm {Z} = \ mathrm {V and Co}）\）赞成L2 ₁结构中的铁磁配置。结果表明\（{\ mathrm {Mn}} _ {2} \ mathrm {PtV} \）和\（{\ mathrm {Mn}} _ {2 } \ mathrm {PtCo} \）， 分别。磁矩的最大贡献是由于Mn原子，总磁矩等于\（{4.87 \ upmu} _ {\ mathrm {B}} \）和\（{9.012 \ upmu} _ {\ mathrm { B}} \）已被举报。为了证明我们化合物的半金属性，我们使用了GGA + U方法。在此方法的框架内，少数自旋带中的值间隙为0.755 eV，甚至更大，满足\（{\ mathrm {Mn}} _ {2} \ mathrm {PtV}的Slater-Pauling规则的磁矩\）复合。另外，我们给出了两个立方结构相的居里温度的两个值。最后，完整的Heusler \（{\ mathrm {Mn}} _ {2} \ mathrm {PtV} \）和\（{\ mathrm {Mn}} _ {2} \ mathrm {PtCo} \） 对于将来的器件用作自旋FET和非易失性磁存储器，它们是有希望的候选者。