Title

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

Authors

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 UniversityFollow
Ravindra Pandey, Michigan Technological UniversityFollow

Document Type

Article

Publication Date

11-28-2012

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

Publication Title

Journal of Physics: Condensed Matter

Recommended Citation

Sahariah, M., Ghosh, S., Singh, C. S., S, G., & Pandey, R. (2012). First-principles computation of structural, elastic and magnetic properties of Ni₂FeGa across the martensitic transformation. Journal of Physics: Condensed Matter, 25(2). http://doi.org/10.1088/0953-8984/25/2/025502
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