Prediction of insulating quasicrystalline approximants using ab initio electronic structure calculations

Marian Krajci, Juergen Hafner

    Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

    Abstract

    Ab initio density-functional calculations have been used to search for icosahedral Al-transition-metal alloys with insulating behavior. We predict that low-order approximants to icosahedral AlPdTM, TM = Co, Rh, Ir are narrow-gap semiconductors. The stability of the gap suggests that it will survive in the quasicrystalline limit at least as a very deep pseudogap. We show that gap formation results from strong orbital hybridization and metallocovalent bonding, in analogy to many crystalline aluminides.
    OriginalspracheEnglisch
    Aufsatznummer052201
    Seitenumfang4
    FachzeitschriftPhysical Review B
    Jahrgang67
    Ausgabenummer5
    DOIs
    PublikationsstatusVeröffentlicht - 2003

    ÖFOS 2012

    • 1030 Physik, Astronomie

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