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Electronic structure and transport in a model approximant of the decagonal quasicrystal Al-Cu-Co

1994; American Physical Society; Volume: 50; Issue: 14 Linguagem: Inglês

10.1103/physrevb.50.9843

1095-3795

Guy Trambly de Laissardière, Takeo Fujiwara,

X-ray Diffraction in Crystallography

The electronic structure and conductivity in a model approximant ${\mathrm{Al}}_{66}$${\mathrm{Cu}}_{30}$${\mathrm{Co}}_{14}$ of decagonal quasicrystals Al-Cu-Co is presented theoretically. As in most quasicrystals and approximants, the density of states exhibits a well pronounced pseudogap at the Fermi level, commonly attributed to the Hume-Rothery phenomenon. From the local density of states and band dispersion, wave functions of eigenstates at the Fermi level are analyzed. They are very flat bands, located on a specific group of atoms, and of p-d symmetry. This suggests the importance of hybridization between transition metals and aluminum in quasicrystals. The intraband electronic conductivity at T=0 K, calculated in Boltzmann theory, agrees quantitatively with experimental values. Its temperature dependence is also discussed. The strong anisotropy of decagonal phases has a crucial effect on all aspects of the electronic structure and then on transport properties and stability.