MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Theoretical Investigation of Al K-edge X-ray Absorption Spectra of Al, AlN and Al2O3
Masato MogiTomoyuki YamamotoTeruyasu MizoguchiKazuyoshi TatsumiSatoru YoshiokaSatoru KameyamaIsao TanakaHirohiko Adachi
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2004 Volume 45 Issue 7 Pages 2031-2034

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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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© 2004 The Japan Institute of Metals and Materials
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