Effect Of Deformation On The Electronic Structure, Magnetism And Half-Metallicity Of Co₂MnSi: A First-Principles Study

Half metallic materials have attracted great interests because of which can solve the problem of the impedance mismatch that arises in the spin-injection from a magnetic material to a semiconductor. Half metallic materials have metallic be-havior in one spin channel and semiconductor behavior in the other spin channel. It was regarded the half-metallic materials are the ideal candidate for the source of spin-injection.In this paper, we have studied the effects of deformations along the [001], [110] and [111] directions on the electronic structures, magnetism and the half-metallicity of Co2 MnSi by using the full-potential linearized augmented plane wave (FLAPW) within the generalized gradient approximation (GGA).The results show that:(1) The optimized lattice parameter of Co2MnSi is 10.630 a.u.(5.625 A), which is close to the experimental data (5.645 A) and the total magnetic moment is 5μB, which is agree well with the Slater-Pauling rule.(2) For the deformation along the [001] direction at 0.91< h/h0<1.08, the systems keep the half-metallicity. The total magnetic moments per formula unit are 5μB-in the scales of deformations. On the other hand, out of the scale the systems could loss the half-metallic character, and the total magnetic moments decrease. (3) For the deformations along the [110] direction at 0.940< h/h0< 1.063 and along the [111] direction at 0.965