Dynamical instability and Fermi surface topology in Ni_2FeGa from first principles

Satyananda Chabungbam; S. Gowtham; Munima B. Sahariah

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Dynamical instability and Fermi surface topology in Ni_2FeGa from first principles

机译：Ni_2FeGa的动力学不稳定性和费米表面拓扑的第一性原理

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The phonon spectrum of stoichiometric Heusler alloy Ni_2FeGa 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 TA_2 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 Ferrni 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.

机译：利用第一性原理密度泛函微扰理论，计算了高温立方奥氏体相的化学计量的霍斯勒合金Ni_2FeGa的声子谱。我们还从声子声子分支的初始斜率计算合金的弹性常数。沿[110]方向的TA_2声子分支显示出软化，并且在ζ= 0.58处出现最小倾角，这表明在马氏体相变之前有调制相的可能性。我们还以3D和2D方式绘制了该合金的Ferrni表面，以检查是否存在任何嵌套向量。观察到的嵌套参数与声子软化发生的[110]方向上的波矢的上述值非常一致。

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来源
《Physical review》 |2014年第8期|085114.1-085114.6|共6页
作者
Satyananda Chabungbam; S. Gowtham; Munima B. Sahariah;
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作者单位

Institute of Advanced Study in Science and Technology, Guwahati 781035, India ,Gauhati University, Guwahati 781014, India;

Michigan Technological University, Houghton, Michigan 49931-1295, USA;

Institute of Advanced Study in Science and Technology, Guwahati 781035, India;

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正文语种 eng
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关键词
intermetallic compounds; martensitic transformations; fermi surface: calculations and measurements; effective mass, G factor;

机译：金属间化合物马氏体转变;费米表面：计算和测量;有效质量;G因子;

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Dynamical instability and Fermi surface topology in Ni_2FeGa from first principles

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