Half-metallicity and magnetism of the quaternary inverse full-Heusler alloy Ti2-xMxCoAl (M = Nb, V) from the first-principles calculations

Abstract

Using the first-principles calculations based on density functional theory, we investigate the more d-electrons doping effects on the electronic structure and magnetism of the parent inverse Heusler alloy Ti2CoAl by the substitution of Nb and V atoms for Ti(A) and Ti(B) atoms locating at the two inequivalent sublattices. The Ti2CoAl is half-metallic with Fermi level near the top of the minority-spin valence band and hence its spin-polarization is easily reduced by the spin-flip excitation. Our total energy calculations show that the V/Nb doping at the Ti(A)/Ti(B) site is energetically favorable compared with the Ti(B)/T(A) site due to the lower total energy. Our band structure calculations indicate that for the V doped compounds, half-metallicity can be well retained regardless of doping sites and percentages except for the case of Ti(A)-site doping with x = 1, while for Nb doped compounds, the half-metallicity persists only in Ti(B)-site doping with different percentages. For the doped compounds with half-metallicity, the Fermi level shifts from the top of minority-spin valence band to the bottom of minority-spin conduction band with increasing content of x, and typically, the doped compounds (V in Ti(A) and Ti(B) sites at x = 0.75 and 0.5, respectively; Nb in Ti(B) site at x = 0.5), whose Fermi levels are adjusted to the expected positions to effectively inhibit the spin-flip excitation are promising candidates for spintronics applications.