Effect of doping V on the half-metallic and magnetic properties of Mn3Al intermetallic compound

The effect of doping V on the electronic structure and magnetic properties of Mn3Al has been studied by density functional calculations. It is found that the V atoms for all the doped compounds prefer to enter into the B sites, and further they tend to enter into the (A, C) sites in Mn3Al. The calculations show that the alloys (Mn12−xVx)Al4 (x=0, 1, 2, 3, 4, 5, 6, 7) are ferrimagnetic whereas V2MnAl (x=8) is nonmagnetic. The compounds of x=0, 1, 2, 3, 4 exhibit the half-metallic character, and the compound of x=5 shows a nearly half-metallicity since the Fermi level slightly touches the valence bands. For x=6 and 7, the spin polarization is 59% and 69%, respectively. The reason is mainly attributed to the behavior of Mn(A,C)/V(A,C) atoms.