IONIZATION THRESHOLD OF CRYSTALLINE LIF
IONIZATION THRESHOLD OF CRYSTALLINE LIF
复制标题
晶体 LIF 的电离阈值
DOI：
10.1103/physrevb.60.3777
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发表时间：
1999
期刊：
影响因子：
--
通讯作者：
H. Tatewaki
中科院分区：
文献类型：
--
作者：
H. Tatewaki
晶体LiF的电离阈值是用簇嵌入模型计算的。实验电离阈值为9.8 eV；然而，先前的波段和簇模型计算结果为14\char21{}15 eV。这些早期的计算使用了具有完美晶格的晶体。本文介绍了一种具有晶格缺陷的晶体。计算得到的表面电离阈值为8.1 eV，体电离阈值为8.7 eV，与实验结果吻合较好。对电子亲和和其他能带参数也进行了研究。
The ionization threshold for crystalline LiF is calculated using a cluster embedded model. The experimental ionization threshold is 9.8 eV; however, previous band and cluster model calculations gave 14\char21{}15 eV. These earlier calculations used a crystal having a perfect lattice. In the present work, a crystal with lattice defects is introduced. The calculated surface and bulk ionization thresholds are 8.1 and 8.7 eV, respectively, showing good correspondence with experiment. The electron affinity and other band parameters are also studied.