The article deals with the chemical stability, structural, magnetic, and electronic properties of Ti2VZ (Z = Al, As, Ga, Ge, In, P, Sb, Si, Sn) alloys using density functional theory methods. All compounds are found thermodynamically stable, and their stability correlates with the valence electron concentration (e/a) and decreases for heavier elements. The magnetic properties depend on composition and the degree of tetragonality: in the cubic phase, an increase in e/a reduces magnetization intensity, whereas lattice distortion increases it. Half-metallic behavior with 100 % spin polarization appears at e/a = 4 and 4,25, while Ti2VSb (e/a = 4,5) acquires a semiconducting state with a narrow gap ~0,1 eV. The results agree with PBE functional calculations and demonstrate the advantages of the SCAN functional for accurate description of complex alloys.
Author Biographies
Andrew Aleksandrovich Raev, Chelyabinsk State University, Chelyabinsk
Post-graduate Student
Ksenia Romanovna Erager, Chelyabinsk State University, Chelyabinsk
Cand. Sc. (Physics and Mathematics)
Vladimir Vladimirovich Sokolovsky, Chelyabinsk State University, Chelyabinsk
Dr. Sc. (Physics and Mathematics), Associate Professor
Vasily Dmitrievich Buchelnikov, Chelyabinsk State University, Chelyabinsk
