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The phonon spectrum of stoichiometric Heusler alloy Ni2FeGa is calculated for the high-temperature cubic austenite phase by using first-principles density functional perturbation theory. We also compute the elastic constants of the alloy from the initial slopes of the acoustic phonon branch. The TA2 phonon branch along [110] direction shows softening with a minimum dip at ζ=0.58 which indicates the possibility of modulated phases prior to martensitic transformation. We also map the Fermi surface of this alloy both in 3D and 2D to check the presence of any nesting vectors. The observed nesting parameter is in good agreement with the above value of the wave vector in the [110] direction where phonon softening occurs.

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©2014 American Physical Society. Publisher's version of record:

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Physical Review B


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