Theoretical investigation of Al K-edge X-ray absorption spectra of Al, AlN and Al2O3

Masato Mogi, Tomoyuki Yamamoto, Teruyasu Mizoguchi, Kazuyoshi Tatsumi, Satoru Yoshioka, Satoru Kameyama, Isao Tanaka, Hirohiko Adachi

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15 Citations (Scopus)


High-resolution X-ray absorption spectra of Al, AlN and Al 2O3 are measured at the Al K-edge, which have revealed a chemical shift in the threshold energy and significant differences in the spectral fine structures among the three compounds. In order to interpret the chemical shift and the fine structures of these spectra, first-principles calculations using the full-potential linearized augmented plane wave method within the density functional theory are carried out, taking into account the core-hole effect. The resultant theoretical spectra quantitatively reproduce both the chemical shift and the spectral fine structures of the experimental ones. The dependence of the theoretical spectra on the supercell size is also examined.

Original languageEnglish
Pages (from-to)2031-2034
Number of pages4
JournalMaterials Transactions
Issue number7
Publication statusPublished - Jul 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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