中文摘要：

结构的稳定性，震动并且氢的磁性做了 ZnO : 公司被第一原则的计算基于密度学习了功能的理论。契约中心(BC ) 地点被识别是为氢的很稳定的地点，包括非谐的贡献的相应震动的频率被计算。它的磁性也被调查。计算结果表明氢能导致电子转移的变化，导致磁性的时刻的减少。然而，在公司原子之间的磁性的联合是极大地加强。蒙特卡罗方法模仿的结果显示氢能导致居里温度从 200 ～ 300 增加 ? K。

英文摘要：

The structural stability, vibrational and magnetic properties of hydrogen doped ZnO：Co have been studied by first-principles calculations based on density functional theory. Bond-center （BC） sites were identified to be most stable sites for hydrogen, the corresponding vibrational frequencies including anharmonic contributions were calculated. Its magnetic properties were investigated as well. The calculated results reveal that hydrogen could induce the change of electronic transfer, leading to a decrease of magnetic moment. However, the magnetic coupling between Co atoms is greatly strengthen. The results simulated by Monte Carlo method indicate that hydrogen can induce the Curie temperature to increase from 200 to 300 K.