Structural, elastic, magnetic and electronic properties of Ti-based Heusler alloys

Abstract

The structural, elastic, magnetic and electronic properties of titanium-based alloys [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] are investigated by the first-principles calculations based on density functional theory using the Vienna ab-initio simulation code. The lattice constants of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys are optimized for the two possible structures such as [Formula: see text] and [Formula: see text]. It is found that at ambient pressure [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys are stable in [Formula: see text]-type crystal structure. The total magnetic moments [Formula: see text] and the energy gap [Formula: see text] of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys are calculated for various pressures. The total magnetic moments of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys in [Formula: see text] structure follow the rule [Formula: see text] and agree with the Slater–Pauling (SP) curve quite well. In both structures [Formula: see text] and [Formula: see text], the calculated magnetic moment of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys decreases with increase in pressure. Density of states shows the metallic nature of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys in [Formula: see text] structure and half-metallic [Formula: see text] behavior in [Formula: see text] 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.