Electronic structure of nanostructured ZnO from x-ray absorption and emission spectroscopy and the local density approximation
Electronic structure of nanostructured ZnO from x-ray absorption and emission spectroscopy and the local density approximation
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DOI：
10.1103/physrevb.70.195325
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发表时间：
2004-11-01
影响因子：
3.7
通讯作者：
Guo, JH
中科院分区：
文献类型：
--
作者：
Dong, CL;Persson, C;Guo, JH
用O-1S吸收光谱(XAS)和O-卡尔法发射光谱(XES)研究了纳米氧化锌的电子结构。禁带宽度由吸收-发射光谱的组合来确定。共振激发XES谱显示了光谱形状上的能量依赖关系，揭示了在与O2p态的杂化中对不同的Zn3d、4s和4p态的选择激发。用局域密度近似(LDA)和LDA+U计算得到的偏态密度与实验结果进行了比较。LDA+U方法适用于修正阳离子d态的LDA自相互作用误差。锌中3d和氧中2p的原子本征态能量接近，导致了锌3d和氧2p之间的强相互作用。这种反常的价带阳离子-d-阴离子-p杂化是通过考虑锌3d态的强烈局域化而得到证实的。
O 1s absorption spectroscopy (XAS) and O Kalpha emission spectroscopy (XES) were performed to study the electronic structure of nanostructured ZnO. The band gap is determined by the combined absorption-emission spectrum. Resonantly excited XES spectra showing an energy dependence in the spectral shape reveal the selected excitations to the different Zn 3d, 4s, and 4p states in hybridization with O 2p states. The partial density of state obtained from local density approximation (LDA) and LDA+U calculations are compared with the experimental results. The LDA+U approach is suitable to correct LDA self-interaction error of the cation d states. The atomic eigenstates of 3d in zinc and 2p in oxygen are energetically close, which induces the strong interaction between Zn 3d and O 2p states. This anomalous valence band cation-d-anion-p hybridization is verified by taking into account the strong localization of the Zn 3d states.