The half-metallic predictions of M (M = Y, Zr, Nb)–Sc–Sn diluted ternary alloys via GGA and GGA + mBJ

The ab initio investigations of Mx (M = Y, Zr, Nb)–Sc1-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 Nb0.25Sc0.75Sn 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 μB/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 μB/f.u. for the 0.25 ratio in the Zr–Sc–Sn alloy, it was obtained as 3.50 μB/f.u. and 3.75 μB/f.u. for the 0.125 and 0.0625 ratios, respectively. While the total magnetic moment of the Nb0.25Sc0.75Sn alloy was obtained as 1.923 μB/f.u., the magnetic moment values increased to 3.00 μB/f.u. and 3.50 μB/f.u., respectively, when the amount of Sc increased. In short, considering both their electronic and magnetic properties, Mx (M = Y, Zr, Nb)-Sc1-x-Sn ternary alloys are quite suitable for spintronic applications.