Ab-initio Calculation of Si-K and Si-L ELNES Edges in an Extended Inactive Defect Model of Crystalline Silicon

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  • Chen Yu
    Department of Physics, University of Missouri-Kansas City
  • Mo Shang-Di
    Department of Physics, University of Missouri-Kansas City
  • Kohyama Masanori
    Interface Science Research Group, Special Division of Green Life Technology,National Institute of Advanced Industrial Science and Technology
  • Kohno Hideo
    Department of Physics, Osaka University
  • Takeda Seiji
    Department of Physics, Osaka University
  • Ching Wai-Yim
    Department of Physics, University of Missouri-Kansas City

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  • <I>Ab-initio</I> Calculation of Si-K and Si-L ELNES Edges in an Extended Inactive Defect Model of Crystalline Silicon

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The Si–K and Si–L2,3 edges of the electron energy-loss near-edge (ELNES) spectra of a model of an extended inactive defect in Si with no dangling bonds were calculated using an ab-initio method which includes the electron-hole interaction. In this method, atom-by-atom excitation is possible. The calculated results are discussed in the context of the subtle structural differences in the local atomic environment. Comparison of the results with measured data shows satisfactory agreement. The method can be applied to other more complicated defective systems such as grain boundaries and interfaces for effective materials characterization.

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