The ab initio investigations of M_x (M = Y, Zr, Nb)–Sc_1-x–Sn diluted ternary alloys were calculated for x = 0.25, 0.125, and 0.0625 ratios in GGA and GGA + mBJ methods. Half-metallic band gaps were observed in the spin-up electron states. Only the spin-up electrons of the Nb_0.25Sc_0.75Sn alloy cut the Fermi energy level and reduced the spin polarization amount to 75.24%. Band gap values were also obtained in both GGA and GGA + mBJ methods. When the GGA + mBJ method was used, an increase was observed in the half-metallic characters of the alloys. Therefore, all the alloys were obtained as true half-metallic ferromagnetic materials. Total magnetic moment values were obtained as 4.00 μ_B/f.u. in all ratios of Y–Sc–Sn alloys. Since Y and Sc are in the same period, this result is expected for half-metallic alloys. While the total magnetic moment was 3.00 μ_B/f.u. for the 0.25 ratio in the Zr–Sc–Sn alloy, it was obtained as 3.50 μ_B/f.u. and 3.75 μ_B/f.u. for the 0.125 and 0.0625 ratios, respectively. While the total magnetic moment of the Nb_0.25Sc_0.75Sn alloy was obtained as 1.923 μ_B/f.u., the magnetic moment values increased to 3.00 μ_B/f.u. and 3.50 μ_B/f.u., respectively, when the amount of Sc increased. In short, considering both their electronic and magnetic properties, M_x (M = Y, Zr, Nb)-Sc_1-x-Sn ternary alloys are quite suitable for spintronic applications.

在 GGA 和 GGA + mBJ 方法中，针对x  = 0.25、0.125 和 0.0625 的比率计算了 M _x ( M  = Y, Zr, Nb)–Sc _{1- x} –Sn 稀释的三元合金的从头算研究。在自旋电子态中观察到半金属带隙。_{只有 Nb 0.25} Sc _0.75的自旋电子Sn合金降低了费米能级并将自旋极化量降低到75.24%。在 GGA 和 GGA + mBJ 方法中也获得了带隙值。当使用 GGA + mBJ 方法时，观察到合金的半金属特性有所增加。因此，所有合金都是真正的半金属铁磁材料。在 Y-Sc-Sn 合金的所有比率中，总磁矩值均获得为 4.00 μ _B /fu。由于 Y 和 Sc 处于同一时期，因此对于半金属合金，该结果是预期的。在 Zr-Sc-Sn 合金的 0.25 比率下，总磁矩为 3.00 μ _{B /fu，而获得的总磁矩为 3.50 μ B} /fu 和 3.75 μ _B/fu 分别为 0.125 和 0.0625 的比率。_{Nb 0.25} Sc _0.75 Sn 合金的总磁矩为1.923 μ _B /fu，而当Sc含量增加时，磁矩值分别增加到3.00 μ _B /fu和3.50 μ _B /fu。总之，考虑到它们的电子和磁性，M _x (M = Y, Zr, Nb)-Sc _1-x -Sn 三元合金非常适合自旋电子应用。