We performed electronic ab initio calculations of ion clusters simulating a piece of ionic crystal. Our main interest here is to estimate the (direct) energy band gap from the cluster energy levels. The model consists of a central cation surrounded by four shells of ions, with additional point charges embedding the cluster. We present results for the series of alkali halides with rock-salt structure. (C) 1996 John Wiley & Sons, Inc. [References: 19]
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机译：我们进行了模拟一个离子晶体的离子簇的电子从头算。我们在这里的主要兴趣是根据簇的能级估计（直接）能带隙。该模型由被四个离子壳包围的中心阳离子组成，另外的点电荷嵌入簇中。我们介绍了具有岩盐结构的一系列碱金属卤化物的结果。 （C）1996 John Wiley＆Sons，Inc. [参考：19]
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