Cluster study of Al-Co-Ni decagonal quasicrystal

Manabu Inukai, Kazuo Soda, Masahiko Kato, Shinya Yagi, Yoshihiko Yokoyama

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The electronic structure and atomic arrangement of a decagonal Al-Co-Ni quasicrystal have been investigated in terms of a model unit cluster by using a discrete variational Xα (DV-Xα) cluster calculation. The partial electronic density of states (DOS) and overlap population analysis for local clusters around the constituent transition-metals (TM's) show the energy reduction of both the Co and Ni 3d states but the increase in the anti-bonding character for their TM-Al bonds at the second inner ring TM site of the model cluster in comparison to the most inner ring TM site. Comparing the calculated DOS with the observed valence-band photoelectron and TM Lα X-ray emission spectra, we discuss the occupation at the transition metal sites by Co and Ni.

Original languageEnglish
Pages (from-to)851-854
Number of pages4
JournalZeitschrift fur Kristallographie
Volume223
Issue number11-12
DOIs
Publication statusPublished - 2008 Dec 1

Keywords

  • Cluster modelling
  • Decagonal quasicrystal
  • Electronic structure

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

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