Study of the physical properties of Ti2(Fe, Mn)Al

Abstract

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Ti2XAl (X=Mn,Fe) by first-principles density functional theory using the generalized gradient approximation. It is found that the calculated lattice constants are in good agreement with the theoretical values.We observe that the Cu2MnAl-type structure is more stable than the Hg2CuTi type. The optimized equilibrium lattice constants were found to be 6.0604 A˚ for Ti2FeAl and 6.204 A˚ for Ti2MnAl. The calculated total magnetic moments of Ti2XAl (X=Mn,Fe) are 0 and 1µB , The Ti2XAl (X=Mn,Fe) alloys are found to be half-metallic ferromagnets in Hg2CuTi. The total spin magnetic moment obeys the Slater-Pauling rule. Thus, these alloys are promising magnetic candidates in spintronic devices