Summary
We present methods for ab initio calculations of phonon and electron spectra of quasicrystals and their approximants. The phonon and electron spectra of smaller approximants are calculated by the exact diagonalization of the dynamical matrix and the tight-binding-linear-muffin-tin-orbital (TB-LMTO) Hamiltonian, respectively. The eigenvalue spectra of bigger approximants are calculated by the recursion method. We discuss the results obtained for realistic models of icosahedral and decagonal quasicrystals. We show that the nature of the phonon and electron eigenvalue spectra is closely related to the diffraction pattern of quasicrystals. We investigate the character of propagated and localized phonon states in icosahedral and decagonal approximants. We discuss the formation of the pseudo-gap in the electronic spectrum and its contribution to the structural stability of quasicrystals. We show that highly anomalous transport properties of quasicrystals are related to the almost dispersionless character of the electron-eigenvalue spectrum.
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Krajčí, M., Hafner, J. (2002). Phonons and Electrons in Quasicrystals. In: Suck, JB., Schreiber, M., Häussler, P. (eds) Quasicrystals. Springer Series in Materials Science, vol 55. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-05028-6_20
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DOI: https://doi.org/10.1007/978-3-662-05028-6_20
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