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  • Title: Half-metallic interface between a Heusler alloy and Si.
    Author: Abe K, Miura Y, Shiozawa Y, Shirai M.
    Journal: J Phys Condens Matter; 2009 Feb 11; 21(6):064244. PubMed ID: 21715946.
    Abstract:
    The interface between the half-Heusler alloy CoFeSi and Si is investigated by using first-principles density-functional calculations. Although CoFeSi has not been fabricated yet, its formation energy turns out to be negative. Within the generalized gradient approximation, CoFeSi shows nearly half-metallic properties, and its lattice constant is about 5.38 Å; this value is relatively close to the lattice constant of Si. We here chiefly investigate the CoFeSi/Si (110) interface, and find that the half-metallic properties are almost preserved at a specific (110) interface. Furthermore, the interfacial structure which leads to the high spin polarization has the lowest energy of the (110) interfacial patterns examined in this work. The half-metallicity at the interfaces is similarly observed in the densities of states projected onto delocalized sp states, and this suggests the relevance of the high spin polarization to transport properties.
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