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

doi:10.2320/matertrans.45.2031

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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Keywords: first-principles calculations, X-ray absorption spectrum, core-hole effect, supercell, chemical shift

JOURNAL FREE ACCESS

2004 Volume 45 Issue 7 Pages 2031-2034

DOI https://doi.org/10.2320/matertrans.45.2031

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Abstract

High-resolution X-ray absorption spectra of Al, AlN and Al₂O₃ 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.

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