Structural model and electronic structure of the icosahedral Al-Ga-Pd-Mn quasicrystal
Abstract
The structural model and the electronic structure of a newly discovered i-Al-Ga-Pd-Mn icosahedral quasicrystal with composition Al67Ga4Pd21Mn8 were studied by density functional methods. Calculations are based on the Quandt-Elser periodic approximant model of i-Al-Pd-Mn , which was fully relaxed. To determine which Al sites in the i-Al-Ga-Pd-Mn are occupied by Ga, total energies were compared, showing that Ga substitutes two of the aluminum glue atoms, Al5 and Al6 , but no Al atoms that are part of a Bergman cluster. Since only specific Al sites are substituted by Ga, i-Al-Ga-Pd-Mn is predicted to be a true quaternary quasicrystal, structurally isomorphous with i-Al-Pd-Mn . Calculation of the electronic density of states of i-Al-Ga-Pd-Mn and its comparison to i-Al-Pd-Mn predicts that 4% Al→Ga substitution in the i-Al-Pd-Mn lattice should have negligible influence on the electronic properties of this quasicrystal.
- Publication:
-
Physical Review B
- Pub Date:
- September 2005
- DOI:
- 10.1103/PhysRevB.72.092203
- Bibcode:
- 2005PhRvB..72i2203Z
- Keywords:
-
- 61.44.Br;
- 71.23.Ft;
- Quasicrystals;
- Quasicrystals