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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 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 - 2004 Jul
Externally publishedYes


  • Chemical shift
  • Core-hole effect
  • First-principles calculations
  • Supercell
  • X-ray absorption spectrum

ASJC Scopus subject areas

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


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