掺钴氧化锌中氢原子结构稳定性和振动性质的第一性原理研究

First-principles Study of Stability and Vibrational Properties of Hydrogen on ZnO:Co

采用基于密度泛函理论(DFT)的第一性原理方法研究了掺钴氧化锌稀磁半导体中氢原子结构稳定性和振动性质.给出了氢各种可能存在的位置,并分析了其稳态及亚稳态几何位型,同时为实验研究提供了其对应的振动频率及O—H键长.基于氢原子具有轻的质量,在振动频率计算中考虑了非谐项的影响.

The electronic structural stability and vibrational properties of hydrogen related Co-doped ZnO dilute magnetic semiconductors （DMS） was investigated by first-principles calculations based on density functional theory （DFT）. Various possible geometries of hydrogen were presented to identify the stable and metastable configurations. The associated frequencies of Local vibrationaI modes （LVM） and Iengths of O-H bond were also calculated for experimental studies. Anharmonic contributions were considered for vibrational stretching frequencies calculation due to the light mass of hydrogen atom.