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

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

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
Volume45
Issue number7
DOIs
Publication statusPublished - Jan 1 2004

Fingerprint

X ray absorption
Chemical shift
chemical equilibrium
Absorption spectra
fine structure
absorption spectra
x rays
Density functional theory
plane waves
density functional theory
thresholds
high resolution
energy

All Science Journal Classification (ASJC) codes

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

Cite this

Mogi, M., Yamamoto, T., Mizoguchi, T., Tatsumi, K., Yoshioka, S., Kameyama, S., ... Adachi, H. (2004). Theoretical investigation of Al K-edge X-ray absorption spectra of Al, AlN and Al2O3. Materials Transactions, 45(7), 2031-2034. https://doi.org/10.2320/matertrans.45.2031

Theoretical investigation of Al K-edge X-ray absorption spectra of Al, AlN and Al2O3. / Mogi, Masato; Yamamoto, Tomoyuki; Mizoguchi, Teruyasu; Tatsumi, Kazuyoshi; Yoshioka, Satoru; Kameyama, Satoru; Tanaka, Isao; Adachi, Hirohiko.

In: Materials Transactions, Vol. 45, No. 7, 01.01.2004, p. 2031-2034.

Research output: Contribution to journalArticle

Mogi, M, Yamamoto, T, Mizoguchi, T, Tatsumi, K, Yoshioka, S, Kameyama, S, Tanaka, I & Adachi, H 2004, 'Theoretical investigation of Al K-edge X-ray absorption spectra of Al, AlN and Al2O3', Materials Transactions, vol. 45, no. 7, pp. 2031-2034. https://doi.org/10.2320/matertrans.45.2031
Mogi, Masato ; Yamamoto, Tomoyuki ; Mizoguchi, Teruyasu ; Tatsumi, Kazuyoshi ; Yoshioka, Satoru ; Kameyama, Satoru ; Tanaka, Isao ; Adachi, Hirohiko. / Theoretical investigation of Al K-edge X-ray absorption spectra of Al, AlN and Al2O3. In: Materials Transactions. 2004 ; Vol. 45, No. 7. pp. 2031-2034.
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