Structural, elastic, magnetic and electronic properties of TiX2(X = Cr, Mn) alloys

The structural, elastic, magnetic and electronic properties of titanium-based alloys TiX 2 (X = Cr, Mn) are investigated by the first-principles calculations based on density functional theory using the Vienna ab-initio simulation code. The lattice constants of TiX 2 (X = Cr, Mn) alloys are optimized for various possible structures such as hexagonal, tetragonal and orthorhombic. TiX 2 (X = Cr, Mn) alloys are highly stable in hexagonal structure with the space group P6 3 /mmc at ambient pressure. A pressure-induced structural phase transition from hexagonal structure to the tetragonal structure is observed in TiCr 2 at 443.3 GPa and in TiMn 2 hexagonal structure to orthorhombic structure is at 295.05 GPa. The electronic structure shows that TiX 2 (X = Cr, Mn) alloys are metallic in nature at all pressures. The magnetic property of nonmagnetic TiX 2 (X = Cr, Mn) alloys are analyzed by doping with ferromagnetic materials (Fe, Co and Ni) using the stoichiometries of TiX[Formula: see text]Y[Formula: see text] (X = Cr, Mn; Y = Fe, Co and Ni; z = 0.5,1,1.5). It is seen that the magnetic moment is induced by the substitution of ferromagnetic materials with TiX 2 alloys.