First-principles characterization of atomic structure of Al 2O3(0001)/Cu nano-hetero interface

Shingo Tanaka, Rui Yang, Masanori Kohyama, Takeo Sasaki, Katsuyuki Matsunaga, Yuichi Ikuhara

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    30 Citations (Scopus)


    Atomic structures characterization of Al2O3(0001)/Cu nano-hetero interfaces has been performed by the first-principles pseudopotential method and in cooperation with HRTEM observations. The physical properties of the interfaces depend strongly on the interface stoichiometry. Bonding nature of the O-rich (O-terminated) interface is explained as strong covalent and ionic interactions, whereas that of the stoichiometric (Al-terminated) interface is weak covalent and electrostatic image interactions. The O-terminated interface has quite larger adhesive energy than that of the stoichiometric one. Recent HRTEM observations of the Al2O 3(0001)/Cu interface have confirmed the O-terminated interface. However, the observed incoherent interface is not the same as an ideal coherent interface obtained by the first-principles. We explain the relationship between the present coherent interface and the practical incoherent one.

    Original languageEnglish
    Pages (from-to)1973-1977
    Number of pages5
    JournalMaterials Transactions
    Issue number7
    Publication statusPublished - 2004 Jul


    • Atomic structure
    • Copper
    • Electron microscopy observation
    • First-principles pseudopotential method
    • Interface

    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics
    • Mechanics of Materials
    • Mechanical Engineering


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