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

研究成果: Article査読

19 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2031-2034
ページ数4
ジャーナルMaterials Transactions
45
7
DOI
出版ステータスPublished - 2004 7
外部発表はい

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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