Total energies of improved quasicrystal models

Rob Phillips, H. Deng, A. E. Carlsson, Murray S. Daw

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The first electronic total-energy calculations are performed on a 6D-3D projection model for the TiMn quasicrystal, as well as two refined models obtained by filling vacant spaces. The total energies correlate almost perfectly with the reduction of the vacant space, and suggest that future modeling efforts should concentrate on increasing the coordination number of Ti sites in the glue regions between the large icosahedral clusters which form the backbone of the structure.

Original languageEnglish
Pages (from-to)3128-3131
Number of pages4
JournalPhysical Review Letters
Issue number22
StatePublished - 1991


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