Chemical bonding, interface strength, and oxygen K electron-energy-loss near-edge structure of the CuAl2 O3 interface

Teruyasu Mizoguchi, Takeo Sasaki, Shingo Tanaka, Katsuyuki Matsunaga, Takahisa Yamamoto, Masanori Kohyama, Yuichi Ikuhara

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    34 Citations (Scopus)

    Abstract

    Chemical bondings and oxygen K electron-energy-loss near-edge structures (ELNES) of oxygen terminated CuAl2 O3 heterointerfaces with hollow and on-top configurations were theoretically investigated by using a first principles orthogonalized linear combination of atomic orbitals method. From the chemical bonding analysis, it was found that the hollow configuration has stronger ionic and covalent bondings as compared with the on-top configuration, and the weakness of the on-top configuration originates from the strong antibonding interactions between an interfacial oxygen and the second near neighbor Cu. Detailed analysis using overlap population diagrams revealed the formation mechanism of the strong antibonding interactions in the on-top configuration. In the oxygen K ELNES calculation, a prepeak feature appears in both configurations and it was predicted that the prepeak for the on-top configuration is larger than that for the hollow configuration. The overlap population diagrams elucidated that the prepeak is mainly composed of the O-Cu antibonding interactions, and the larger prepeak of the on-top configuration originates from the larger O-Cu interactions. The dependence of O-K ELNES on the direction of the momentum transfer vector was also discussed. Knowledge of the responsible direction of the momentum transfer vector in relation to the interface orientation was concluded to be indispensable in order to discuss detailed profiles of the ELNES from metal/ceramic heterointerfaces. This study reveals the effect of the atomic configuration of the interface to the chemical bondings, interface strength, and ELNES.

    Original languageEnglish
    Article number235408
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume74
    Issue number23
    DOIs
    Publication statusPublished - 2006 Dec 15

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Condensed Matter Physics

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