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首页> 外文期刊>Physical review >Electronic structure of Li_xCoO_2 studied by photoemission spectroscopy and unrestricted Hartree-Fock calculations
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Electronic structure of Li_xCoO_2 studied by photoemission spectroscopy and unrestricted Hartree-Fock calculations

机译：Li_xCoO_2的电子结构通过光发射光谱和不受限制的Hartree-Fock计算研究

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摘要

We report on an electronic structural study of Li_xCoO_2 single crystals (.v=0.99, 0.71, 0.66, and 0.46) which have hole-doped CoO_2 triangular lattices. The valence-band photoemission spectra show that the Fermi level is located near the top of the Co 3d t_(2g), bands and that, by the reduction in x, the Co 3d t_(2g) peak is shifted to the lower binding-energy side. This energy shift is consistent with the chemical-potential shift by the hole doping to the t_(2g) bands. The fine structures near the Fermi level indicate the splitting of the t_(2g) bands into the a_(1g) and e_g' components. The electronic structure parameters such as the charge-transfer energy A are obtained by the cluster-model analysis of the Co 2p core-level spectra. The unrestricted Hartree-Fock calculation using the obtained parameter values predicts that the doped holes are accommodated by the a_(1g) band up to the doping level x of 0.46 which is consistent with the observation in the valence-band spectra. However, the valence-band spectra cannot be reproduced by the unrestricted Hartree-Fock calculation indicating that the correlation effect from the electron-electron and electron-phonon interactions is substantial in Li_xCoO_2.
机译：我们报告了具有空穴掺杂的CoO_2三角晶格的Li_xCoO_2单晶（.v = 0.99、0.71、0.66和0.46）的电子结构研究。价带光发射光谱表明，费米能级位于Co 3d t_（2g）谱带的顶部附近，并且由于x的减小，Co 3d t_（2g）峰移至了较低的键合-能源方面。通过空穴掺杂到t_（2g）谱带，该能量位移与化学势位移一致。费米能级附近的精细结构表明t_（2g）波段分为a_（1g）和e_g'分量。通过Co 2p核能级谱的聚类模型分析获得电子结构参数，例如电荷转移能A。使用获得的参数值进行的无限制Hartree-Fock计算可预测，掺杂空穴由a_（1g）带适应，直到掺杂水平x为0.46，这与价带光谱中的观察结果一致。但是，价带谱不能通过无限制的Hartree-Fock计算来再现，表明在Li_xCoO_2中电子与电子和电子-声子相互作用的相关效应很大。

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  • 来源
    《Physical review》 |2010年第7期|p.075126.1-075126.6|共6页
  • 作者

    K. Ikedo; Y. Wakisaka; T. Mizokawa; C. Iwai; K. Miyoshi; J. Takeuchi;

  • 作者单位

    Department of Physics and Department of Complexity Science and Engineering, University of Tokyo, Chiba 277-8561, Japan;

    rnDepartment of Physics and Department of Complexity Science and Engineering, University of Tokyo, Chiba 277-8561, Japan;

    rnDepartment of Physics and Department of Complexity Science and Engineering, University of Tokyo, Chiba 277-8561, Japan;

    rnDepartment of Material Science, Shimane University, Matsue 690-8504, Japan;

    rnDepartment of Material Science, Shimane University, Matsue 690-8504, Japan;

    rnDepartment of Material Science, Shimane University, Matsue 690-8504, Japan;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    narrow-band systems; intermediate-valence solids; photoemission and photoelectron spectra;

    机译：窄带系统;中价固体;光发射和光电子能谱;

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