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Electronic structure of hexagonal Y-Zn-Mg compound and its relation to icosahedral alloy

Abstract The electronic structure of hexagonal Y-Zn-Mg compounds closely related to the icosahedral phases has been investigated by ab-initio calculations. It is shown that Y-Zn-Mg is stabilized by a Hume-Rothery-like electronic mechanism, the formation of a deep structure-induced pseudogap at the Fermi level being promoted by an intraatomic s → d promotion of the rare-earth sites and a strong s, p-d hybridization. The significance of the present results for the electronic properties of the icosahedral alloys is discussed.