EUROPEAN PHYSICAL JOURNAL B, vol.95, pp.129-143, 2022 (SCI-Expanded)
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.