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    题名: Electronic structure of nanostructured ZnO from x-ray absorption and emission spectroscopy and the local density approximation
    作者: Dong, C. L.;Persson, C.;Vayssieres, L.;Augustsson, A.;Schmitt, T.;Mattesini, M.;Ahuja, R.;Chang, C. L.;Guo, J. H.
    贡献者: 淡江大學物理學系
    关键词: zinc oxide;absorption spectroscopy;density functional theory;energy;excitation;flame photometry;hybridization;molecular interaction;structure analysis
    日期: 2004-11
    上传时间: 2013-07-09 15:19:58 (UTC+8)
    出版者: College Park: American Physical Society
    摘要: O 1s absorption spectroscopy (XAS) and O Kα 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.
    關聯: Physical Review B (Condensed Matter and Materials Physics) 70(19), 195325(5pages)
    DOI: 10.1103/PhysRevB.70.195325
    显示于类别:[物理學系暨研究所] 期刊論文


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