First-principles computation of structural, elastic and magnetic properties of Ni2FeGa across the martensitic transformation

Munima B Sahariah, Subhradip Ghosh, Chabungbam S Singh, S Gowtham, Ravindra Pandey
2012 Journal of Physics: Condensed Matter  
The structural stabilities, elastic, electronic and magnetic properties of the Heusler-type shape memory alloy Ni 2 FeGa are calculated using density functional theory. The volume conserving tetragonal distortion of the austenite Ni 2 FeGa find an energy minimum at c/a = 1.33. Metastable behaviour of the high temperature cubic austenite phase is predicted due to elastic softening in the [110] direction. Calculations of the total and partial magnetic moments show a dominant contribution from Fe
more » ... toms of the alloy. The calculated density of states shows a depression in the minority spin channel of the cubic Ni 2 FeGa just above the Fermi level which gets partially filled up in the tetragonal phase. In contrast to Ni 2 MnGa, the transition metal spin-down states show partial hybridization in Ni 2 FeGa and there is a relatively high electron density of states near the Fermi level in both phases.
doi:10.1088/0953-8984/25/2/025502 pmid:23186622 fatcat:3yzm2ljhgbdrfn3tuvwpwgqzka