Calculation of phonon dispersion curves by the direct method
Calculation of phonon dispersion curves by the direct method
复制标题
直接法计算声子色散曲线
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
K. Parlinski
中科院分区：
文献类型：
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作者：
K. Parlinski
我们报告一个直接的方法，允许，利用全晶体对称性，计算声子色散曲线从已知的赫尔曼-费曼力发现任何从头算程序。对于非离子晶体的直接方法准确再现的色散曲线，提供的相互作用的范围被限制在超晶胞，或者它插入的色散曲线之间的频率精确计算在特殊的波矢量，当相互作用的范围超过超晶胞的大小。编写了用直接法计算色散曲线的视窗软件PHONON。
We report on a direct method which allows, making use of the full crystal symmetry, to calculate the phonon dispersion curves from known Hellmann-Feynman forces found by any ab initio program. For non-ionic crystals the direct method reproduces exactly the dispersion curves, provided the range of interaction is confined to the supercell, or it interpolates the dispersion curves between frequencies exactly calculated at special wave vectors, when the interaction range exceeds the supercell size. A windows type software called PHONON, which calculates dispersion curves using the direct method, has been written.