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引用次数: 16

摘要

将群表示理论应用于计算被困在杂质原子或晶体中其他缺陷附近的点缺陷的弛豫模式的问题,其中点缺陷有多个相邻的位点可用。为了说明,在氯化钠晶格中,阳离子空位被捕获在二价杂质附近的情况被处理,包括最近邻和次近邻的位置。
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Relaxation Modes for Trapped Crystal Point Defects
Group representation theory is applied to the problem of calculating the relaxation modes of a point defect trapped near an impurity atom or other defect in a crystal, where more than one set of neighboring sites is available to the point defect. For illustration, the case of a cation vacancy trapped near a divalent impurity in the sodium chloride lattice is treated, including nearest- and next-nearest-neighbor sites.
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