The effect of hydrostatic pressure on local vibrational modes of hydrogen defects in ZnO has been studied by first-principles methods. We find that the sign and magnitude of the frequency shift rate are strongly dependent on the local environment. In the case of isolated hydrogen, the bond centered (BC) and antibonding (AB) configurations lead to positive and negative pressure shifts, in agreement with previous work. However, this result cannot be extended to defect-hydrogen complexes. In general, the sign of the shift does not indicate whether the hydrogen atom is located at a BC or AB site.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据