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Lattice dynamics of KNi_2Se_2

机译:KNi_2Se_2的晶格动力学

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摘要

We report first-principles calculations of the lattice dynamics of KNi_2Se_2 together with Raman scattering study. We have observed three out of four Raman-active modes predicted by factor group analysis. Calculated phonon frequencies are in good agreement with experimental findings. Contrary to its iron counterpart (K_xFe_(2-y)Se_2), K_(0.95)Ni_(1.86)Se_2 does not show vacancy ordering.
机译:我们报告了KNi_2Se_2晶格动力学的第一性原理计算以及拉曼散射研究。我们已经观察到通过因素组分析预测的四种拉曼活性模式中的三种。计算的声子频率与实验结果非常吻合。与它的铁对应物(K_xFe_(2-y)Se_2)相反,K_(0.95)Ni_(1.86)Se_2没有显示空位排序。

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  • 来源
    《Physical review》 |2013年第14期|144305.1-144305.4|共4页
  • 作者单位

    Center for Solid State Physics and New Materials, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade, Serbia;

    Scientific Computing Laboratory, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade, Serbia;

    Center for Solid State Physics and New Materials, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade, Serbia;

    Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973-5000, USA,Frontier Research Center, Tokyo Institute of Technology, 4259 Nagatsuta, Midori, Yokohama 226-8503, Japan;

    Scientific Computing Laboratory, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade, Serbia;

    Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973-5000, USA;

    Center for Solid State Physics and New Materials, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade, Serbia;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    infrared and raman spectra; phonons;

    机译:红外和拉曼光谱;声子;

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