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. Several potential states caused by H in ZnO have been studied by the method of full potential plus APW + LO. From the calculated defect formation energies, the defect states are most likely to occupy BC∥ local However, by comparing the theoretical calculations of LVMs with those of infrared (IR) experiments, we conclude that the defect state caused by H in ZnO can occupy both BC∥ and ABo∥ Structure location.