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用半经验CNDO/INDO方法计算离子晶体中的电子态

崔笠晶 万良风 刘靖疆

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用半经验CNDO/INDO方法计算离子晶体中的电子态

崔笠晶, 万良风, 刘靖疆

CALCULATION OF ELECTRONIC STATES IN IONIC CRYSTALS USING SEMI-EMPIRICAL CNDO/INDO METHOD

CUI LI-JING, WAN LIANG-FENG, LIU JING-JIANG
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  • 本文报道在分子簇(MC)模型的框架内,用半经验CNDO/INDO方法对离子晶体及其点缺陷的电子态进行计算。引用计算分子结构的CNDO/INDO程序加以改造,使之适合于离子晶体及其点缺陷的计算。在此基础上,计算了LiF,NaF,LiCl,NaCl四种晶体的价带宽、禁带宽、有效离子电荷等参数和F色心基态能级的位置。所得结果与以前报道的各种计算和实验结果进行了比较。
    In this paper, we seport the coleulation of electronic states in ionic crystals in the fram-work of molecular cluster model. A convensinal CNDO/INDO program for the calculation of mole cular structure was revised to meet the requirments of calculation for electronic states of ionic crystals.The electronic states of crystals LiF, NaF, LiCl, NaCl were calculated. Width of valence band, band gap, effective ionic charge and the position of ground state louel of F-center in LiF were obtained. A comparison between our results and that proposed by other authors and experimental data has been made. Our results agree fairly good with experimental data.
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出版历程
  • 收稿日期:  1987-01-12
  • 刊出日期:  2005-07-04

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