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Band gaps and electronic structure of alkaline-earth and post-transition-metal oxides

机译:碱土金属和过渡金属氧化物的带隙和电子结构

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摘要

The electronic structure in alkaline-earth AeO (Ae=Be, Mg, Ca, Sr, Ba) and post-transition-metal oxides MeO (Me=Zn, Cd, Hg) is probed with oxygen K-edge x-ray absorption and emission spectroscopy. The experimental data are compared with density-functional theory electronic-structure calculations. We use our experimental spectra of the oxygen K edge to estimate the band gaps of these materials and compare our results to the range of values available in the literature. From the calculated partial density of states we conclude that the position of main O K-edge x-ray emission feature in BeO, SrO, and BaO is defined by the position of the np states of the cation while in the other oxides studied here the main O K-edge x-ray emission feature is defined by the position of the (n-1)d (for CaO) or nd states of the cation.
机译:用氧K边x射线吸收和探测碱土金属AeO(Ae = Be,Mg,Ca,Sr,Ba)和过渡金属氧化物MeO(Me = Zn,Cd,Hg)中的电子结构。发射光谱。将实验数据与密度泛函理论的电子结构计算进行了比较。我们使用氧K边缘的实验光谱来估计这些材料的带隙,并将我们的结果与文献中提供的值范围进行比较。根据计算出的部分状态密度,我们得出结论,BeO,SrO和BaO中主要O K边缘x射线发射特征的位置由阳离子的np状态的位置定义,而在此处研究的其他氧化物中,主要的O K边缘X射线发射特征由(n-1)d(对于CaO)的位置或阳离子的nd状态定义。

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  • 来源
    《Physical review》 |2010年第24期|P.245123.1-245123.9|共9页
  • 作者单位

    Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan,Canada S7N 5E2;

    rnDepartment of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan,Canada S7N 5E2;

    Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620990 Yekaterinburg, Russia;

    rnInstitute of Metal Physics, Russian Academy of Sciences-Ural Division, 620990 Yekaterinburg, Russia;

    rnDepartment of Physics, Al-Hussein Bin Talal University, P.O. Box 20, Ma'an, Jordan;

    rnInstitute of Metal Physics, Russian Academy of Sciences-Ural Division, 620990 Yekaterinburg, Russia;

    rnDepartment of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan,Canada S7N 5E2;

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

    alkali and alkaline earth metals;

    机译:碱金属和碱土金属;

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