Amount of valence charge of Al- and Zn-based quasicrystals and related approximant crystals evaluated by chemical shift observations and Bader analysis |
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Authors: | S Koshiya M Terauchi |
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Institution: | 1. National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044, Japan;2. Institute of Multidisciplinary Research for Advanced Material, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan |
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Abstract: | The amounts of decreased charge at Al sites of Al-based (Al–Pd–Cr–Fe, Al–Si–Mn, and Al–Re–Si) and at Zn sites of Zn-based (Zn–Mg–Zr) quasicrystals and approximant crystals were estimated. The evaluation was done by comparisons between chemical shifts experimentally observed by soft-X-ray emission spectroscopy and the amount of valence charge obtained by Bader analysis for first principle calculations of reference materials (Al, α-Al2O3, Zn, and ZnO). Decreased charges at Al sites of Al-based quasicrystals and at Zn sites of Zn-based quasicrystals were evaluated to be 1.0–2.5 e–/atom and 1.1–1.2 e–/atom, respectively. A covalent bonding nature alloy of Al–Re–Si also showed a decrease in valence charge at Al sites. |
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Keywords: | chemical shift Bader analysis electronic structure SXES quasicrystal approximant crystal |
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