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Electronic Structure of Quasicrystals and Glasses

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Abstract

The electronic structure of quasicrystals (Al86Mn14and Al65Cu20Fe15) and glasses (Fe80B20) is calculated by the self-consistent recursion method within the TB–LMTO–ASA formalism. The method is tested using comparative calculations of body-centered cubic (bcc) iron in real and reciprocal spaces. The computational technique applied makes it possible to take into account the covalent character of bonds and the local environment of each atom. The recursion method does not require translational invariance and can be used for any close-packed structures.

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  1. Udmurt State University, Universitetskaya ul. 1, Izhevsk, 426034, Russia

    Yu. S. Mitrokhin

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Mitrokhin, Y.S. Electronic Structure of Quasicrystals and Glasses. Glass Physics and Chemistry 27, 121–127 (2001). https://doi.org/10.1023/A:1011328309765

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