Caged clusters in Al$_{11}$Ir$_4$: structural transition and insulating phase

Details Caged clusters in Al$_{11}$Ir$_4$: structural transition and insulating phase Caged clusters in Al$_{11}$Ir$_4$: structural transition and insulating phase

2011-12-16

arxiv.org/abs/1112.3804v1

Physics

Condensed Matter

Materials Science

5 pages and 3 figures

Scientific paper

Using pair potentials fitted to an ab--initio database, combined with replica--exchange simulated annealing, we show the complex, quasicrystal-related Al$_{11}$Ir$_4$ compound contains a new version of the "pseudo-Mackay" icosahedral cluster, with non-icosahedral inner Al$_{10}$Ir and/or Al$_9$Ir clusters that exist in various orientations and account for partial occupancies in the reported structure. Two different compositions show first-order transitions to orientationally ordered phases doubling the (cubic) unit cell, which are respectively metallic and insulating.

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