Phonon dispersion unfolding in the presence of heavy breaking of spatial translational symmetry
Phonon dispersion unfolding in the presence of heavy breaking of spatial translational symmetry
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DOI：
10.1016/j.commatsci.2016.08.036
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发表时间：
2016-02
期刊：
影响因子：
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通讯作者：
F. Zheng;Ping Zhang
中科院分区：
文献类型：
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作者：
F. Zheng;Ping Zhang
声子色散展开方法对于获得隐含的Bloch对称性以及将理论结果与实验光谱(如非弹性中子散射、非弹性X射线散射、拉曼光谱)进行比较是有用的。在本文中，我们提出了一种展开声子色散的方法。这种方法的主要优点是能够处理空间平移对称性严重破缺的系统。用纯金刚石、含硅金刚石和含C空位的金刚石对其有效性进行了检验。
The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g.inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.