Structural and electronic properties of Ni2MnGa -: art. no. 184410

The equilibrium structure and electronic properties of a ferromagnetic shape memory alloy Ni2MnGa have been studied for both the martensitic and austenitic phases by the full potential linearized augmented plane wave method. We report the stable martensitic phase at c/a=0.97 and the lattice constants are in good agreement with the experimentally reported values. The Ni 3d e(g) related minority-spin peak in the density of states (DOS) near the Fermi level (E-F) in the austenitic phase splits into Ni 3d(z)(2) and 3d(x)(2)-y(2) states in the martensitic phase. The minority spin DOS at E-F varies with c/a, while the majority spin DOS at E-F remains almost unchanged.