Electronic structure and ferromagnetism in the martensitic-transformation material Ni2FeGa -: art. no. 134415

We calculated the electronic structures of the Heusler alloy Ni2FeGa for both the cubic and the orthorhombic structures by self-consistent full-potential linearized-augmented plane-wave method. The localized moment of Fe atom is interpreted based on the electronic structure and the popular explanation of the localized moment of Mn in Heusler alloy X2MnY. Comparing the density of states of cubic and orthorhombic structures, we observed that a Ni peak near the density of states of d band for the cubic structure splits for the orthorhombic structure, indicating a band Jahn-Teller mechanism should be responsible for the structural transition. Accompanied by this transformation, an increase of Ni moment and magnetization redistribution occurred. Temperature-dependence anisotropy field shows an evidence of martensitic transformation between 125 and 190 K. The magnetic behavior seems to contain a transition from Heisenberg-like at temperature below 70 K to itinerant magnetism at temperature higher than 160 K upon martensitic transformation. Temperature dependence of saturation magnetization reveals the spontaneous magnetization at martensite and parent phase are 3.170mu(B) and 3.035mu(B), respectively. The calculated magnetic moment at martensite is 3.171mu(B), which is quite consistent with the experimental value. The magnetic moment of Fe and Ni atom in Heusler alloy Ni2FeGa is analyzed based on the computational results and the experimental magnetization curves. It is found that the magnetic moment of Fe atoms is about 10-43% larger than that of alpha-Fe.