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利用全势ＬＭＴＯ(ＦＰ－ＬＭＴＯ)理论计算方法,对ＺｎＯ中的某些缔合缺陷(如氧空位和锌填隙、锌填隙和锌空位及锌的氧反位缺陷〕的电子结构进行了计算根据本文和以前的计算结果,得到了ＺｎＯ中几种本征点缺陷对应的缺陷态能级位置．利用得到的理论计算结果,我们分析了ＺｎＯ的吸收和发射光谱可能产生的机制,并讨论了ＺｎＯ与缺陷电子结构对它们的影响．
The electronic structure of some associated defects in ZnO (such as oxygen vacancies and interstitials of zinc, zinc interstitials and vacancies of zinc, and oxygen transversions of zinc) has been carried out using the theoretical calculation method of full potential LMTO (FP-LMTO) Based on the results of this paper and previous calculations, we obtain the defect state energy level positions corresponding to several eigen-point defects in ZnO. By using the calculated results, we analyze the possible mechanism of ZnO absorption and emission spectra, ZnO and defect electronic structure of their impact.