Amount of valence charge of Al- and Zn-based quasicrystals and related approximant crystals evaluated by chemical shift observations and Bader analysis

S. Koshiya, Masami Terauchi

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)1462-1470
Number of pages9
JournalPhilosophical Magazine
Volume95
Issue number13
DOIs
Publication statusPublished - 2015 May 3

Keywords

  • Bader analysis
  • SXES
  • approximant crystal
  • chemical shift
  • electronic structure
  • quasicrystal

ASJC Scopus subject areas

  • Condensed Matter Physics

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