Materials Transactions Online

Materials Transactions, Vol.45 No.07 (2004) pp.2031-2034
© 2004 The Japan Institute of Metals

Theoretical Investigation of Al K-edge X-ray Absorption Spectra of Al, AlN and Al2O3

Masato Mogi1,, Tomoyuki Yamamoto2, Teruyasu Mizoguchi3, Kazuyoshi Tatsumi4, Satoru Yoshioka5, Satoru Kameyama5, Isao Tanaka5 and Hirohiko Adachi5

1NISSAN ARC, LTD., Yokosuka 237-0061, Japan
2Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
3Institute of Engineering Innovation, The University of Tokyo, Tokyo 113-8656, Japan
4Department of Nuclear Engineering, Nagoya University, Nagoya 464-8603, Japan
5Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan

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.

(Received 2004/2/3; Accepted 2004/3/17)

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

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