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 language | English |
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Pages (from-to) | 851-854 |
Number of pages | 4 |
Journal | Zeitschrift fur Kristallographie |
Volume | 223 |
Issue number | 11-12 |
DOIs | |
Publication status | Published - 2008 |
Externally published | Yes |
Keywords
- Cluster modelling
- Decagonal quasicrystal
- Electronic structure
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Inorganic Chemistry