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Article
First-principles computation of structural, elastic and magnetic properties of Ni2FeGa across the martensitic transformation
Journal of Physics: Condensed Matter
  • Munima Sahariah, Institute of Advanced Study in Science and Technology
  • Subhradip Ghosh, Indian Institute of Technology - Guwahati
  • Chabungbam S Singh, Institute of Advanced Study in Science and Technology, Gauhati University
  • Gowtham S, Michigan Technological University
  • Ravindra Pandey, Michigan Technological University
Document Type
Article
Publication Date
11-28-2012
Disciplines
Abstract

The structural stabilities, elastic, electronic and magnetic properties of the Heusler-type shape memory alloy Ni2FeGa are calculated using density functional theory. The volume conserving tetragonal distortion of the austenite Ni2FeGa 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 atoms of the alloy. The calculated density of states shows a depression in the minority spin channel of the cubic Ni2FeGa just above the Fermi level which gets partially filled up in the tetragonal phase. In contrast to Ni2MnGa, the transition metal spin-down states show partial hybridization in Ni2FeGa and there is a relatively high electron density of states near the Fermi level in both phases.

Publisher's Statement

© 2013 IOP Publishing Ltd. Publisher's version of record: http://dx.doi.org/10.1088/0953-8984/25/2/025502

Citation Information
Munima Sahariah, Subhradip Ghosh, Chabungbam S Singh, Gowtham S, et al.. "First-principles computation of structural, elastic and magnetic properties of Ni2FeGa across the martensitic transformation" Journal of Physics: Condensed Matter Vol. 25 Iss. 2 (2012)
Available at: http://works.bepress.com/sgowtham/10/