Effect of oxygen vacancy and zinc interstitial on the spontaneous polarization of wurtzite ZnO: maximally localized Wannier functions analysis
Effect of oxygen vacancy and zinc interstitial on the spontaneous polarization of wurtzite ZnO: maximally localized Wannier functions analysis
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氧空位和锌间隙对纤锌矿ZnO自发极化的影响：最大局域Wannier函数分析
DOI：
10.1051/epjap/2015150081
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发表时间：
2015-05
期刊：
影响因子：
--
通讯作者：
Ye Honggang
中科院分区：
文献类型：
--
作者：
Niu Haibo;Chen Guangde;Wu Yelong;Zhu Youzhang;Shao Li;Ye Honggang
采用第一性原理计算方法，得到了含O空位和Zn间隙的纤锌矿ZnO的最大局域Wannier函数。通过分析Wannier函数的形状和Wannier函数中心的分布，研究了不同电荷状态下O空位和Zn间隙对自发极化的影响。研究发现，缺陷带电时，极化出现在010和[20]方向，且绝对极化值随缺陷电荷态的增大而增大。中性O空位使[0 0 0 1]方向的自发极化沿着减小。对于处于+1和+2电荷态的O空位，引入了一个附加的电子场，它导致电子结构的急剧变化，从而反转了极化。然而，在+2电荷态的Zn间隙的情况下，我们发现，它是离子弛豫起主导作用的极化反转。
First-principles calculations are employed to obtain the maximally localized Wannier functions of wurtzite ZnO with O vacancy and Zn interstitial. Through analyzing the shape of Wannier functions and the distribution of Wannier function centers, the influence of O vacancy and Zn interstitial in different charge states on the spontaneous polarization are investigated. We found that polarization appears in 010 and [20] orientations when the defects are charged, and the absolute polarization value will get larger as the defect charge state increases. Neutral O vacancy decreases the spontaneous polarization along the [0 0 0 1] direction. For O vacancy in +1 and +2 charge states, an additional electronic field is introduced, and it results in a dramatic change in the electronic structure, which reverses the polarization. However, in the case of Zn interstitial in +2 charge state, we find that it is the ionic relaxation that plays a dominant role in the polarization reversal.
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