Total energies of improved quasicrystal models

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Abstract
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.