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摘要: 本文采用改进的CNDO/2(Semi Empirical Hartree-Focu of Complete Neglect of Diffe-rential Overlap)分子轨道方法计算了非晶Si和非晶Si基合金半导体的顺磁共振朗德劈裂因数(g值),讨论了晶格弛豫对g值的影响。计算结果与实验符合。
Abstract: In this paper, the g-values of the ESR signals in amorphous Si and Si-based alloys have been calculated by using the improved CNDO/2 molecular orbital method. The effects of the structural relaxation on the g-valucs have been also discussed. The calculated results are in accord with the experiments.