Publication: Structural model and electronic structure of the icosahedral Al-Ga-Pd-Mn quasicrystal

All || By Area || By Year

Title	Structural model and electronic structure of the icosahedral Al-Ga-Pd-Mn quasicrystal
Authors/Editors*	E. S. Zijlstra, S.K. Bose, and J. Dolinsek
Where published*	Phys. Rev. B
How published*	Journal
Year*	2005
Volume	72
Number
Pages	092203
Publisher	Americal Physical Society
Keywords
Link	http://0-link.aps.org.catalogue.library.brocku.ca:80/abstract/PRB/v72/e09220
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.