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中文摘要：
利用全势缀加平面波加局域轨道（APW＋lo）的方法，对ZnO中H导致的几种缺陷态进行了研究，从计算的缺陷形成能来看，缺陷态最可能占据Bc∥局域结构位置．但通过缺陷态的局域振动模式（LVMs）的理论计算与红外吸收（IR）实验结果的比较，我们认为：ZnO中H导致的缺陷态可以占据BC//和ABo//两种局域结构位置。
英文摘要：
By employing the full potential augmented plane wave and local orbital method （ APW ＋ 10）, we studied some possible hydrogen-related defect sites in ZnO. In view of the calculated defect formation energy, the most possible defect site should inhabit BC// local structure position. But the calculated local vibrational modes （LVMs） of the defect sites, when compared with the infrared absorption result, leads to the conclusion that the hydrogen-related defect sites in ZnO can inhabit both BC// and ABo// local structure positions.
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