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The structural, elastic, magnetic and electronic properties of titanium-based alloys Ti 2 XIn (X = Fe , Co and Ni) are investigated by the first-principles calculations based on density functional theory using the Vienna ab-initio simulation code. The lattice constants of Ti 2 XIn (X = Fe , Co and Ni) alloys are optimized for the two possible structures such as Cu 2 MnAl and Hg 2 CuTi. It is found that at ambient pressure Ti 2 XIn (X = Fe , Co and Ni) alloys are stable in Hg 2 CuTi -type crystal structure. The total magnetic moments (M t ) and the energy gap (E g ) of Ti 2 XIn (X = Fe , Co and Ni) alloys are calculated for various pressures. The total magnetic moments of Ti 2 XIn (X = Fe , Co and Ni) alloys in Hg 2 CuTi structure follow the rule μ t = Z t − 1 8 and agree with the Slater–Pauling (SP) curve quite well. In both structures ( Cu 2 MnAl and Hg 2 CuTi) , the calculated magnetic moment of Ti 2 XIn (X = Fe , Co and Ni) alloys decreases with increase in pressure. Density of states shows the metallic nature of Ti 2 XIn (X = Fe , Co and Ni) alloys in Cu 2 MnAl structure and half-metallic (HM) behavior in Hg 2 CuTi structure, i.e., majority spin channel is strongly metallic and the minority spin maintains the gap at the Fermi level at the equilibrium lattice constant. [ABSTRACT FROM AUTHOR]

The structural, elastic, magnetic and electronic properties of titanium-based alloys TiX2 (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 TiX2 (X = Cr, Mn) alloys are optimized for various possible structures such as hexagonal, tetragonal and orthorhombic. TiX2 (X = Cr, Mn) alloys are highly stable in hexagonal structure with the space group P63/mmc at ambient pressure. A pressure-induced structural phase transition from hexagonal structure to the tetragonal structure is observed in TiCr2 at 443.3 GPa and in TiMn2 hexagonal structure to orthorhombic structure is at 295.05 GPa. The electronic structure shows that TiX2 (X = Cr, Mn) alloys are metallic in nature at all pressures. The magnetic property of nonmagnetic TiX2 (X = Cr, Mn) alloys are analyzed by doping with ferromagnetic materials (Fe, Co and Ni) using the stoichiometries of TiX 2 − z Y z (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 TiX2 alloys. [ABSTRACT FROM AUTHOR]