First-principles study on intrinsic point defects in rhombohedral LaAlO 3 and their effects on electrical properties

Xiaojun Xie, Yonghong Cheng, Bing Xiao, Yoshimichi Ohki

    研究成果: Article

    4 引用 (Scopus)

    抄録

    Formation energies and energy levels of various neutral and charged defects in bulk rhombohedral LaAlO 3 are calculated numerically in different equilibrium conditions under different oxygen partial pressures, using first-principles plane-wave calculations. The roles of such defects in electrical properties of LaAlO 3 are also discussed. The results obtained by calculations show that the formation energy becomes low for oxygen interstitial if LaAlO 3 is in an oxygen-rich condition. In contrast, an oxygen vacancy is easily formed in a condition where oxygen is deficient and metal elements are relatively rich, even if the oxygen partial pressure is high. These results explain well the concentration change of constituent elements in LaAlO 3 under different treatment atmospheres. Furthermore, the calculations can interpret a large tunnelling current that is often observed in a metal-oxide-silicon structure using LaAlO 3 as the oxide layer, since the O vacancy has an energy level near the valence band maximum of Si.

    元の言語English
    記事番号041103
    ジャーナルJapanese Journal of Applied Physics
    51
    発行部数4 PART 1
    DOI
    出版物ステータスPublished - 2012 4

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    Point defects
    point defects
    Electric properties
    electrical properties
    Oxygen
    oxygen
    Partial pressure
    Electron energy levels
    energy of formation
    partial pressure
    energy levels
    Defects
    Silicon oxides
    Oxygen vacancies
    Valence bands
    Metals
    Chemical elements
    defects
    Vacancies
    metal oxides

    ASJC Scopus subject areas

    • Engineering(all)
    • Physics and Astronomy(all)

    これを引用

    First-principles study on intrinsic point defects in rhombohedral LaAlO 3 and their effects on electrical properties. / Xie, Xiaojun; Cheng, Yonghong; Xiao, Bing; Ohki, Yoshimichi.

    :: Japanese Journal of Applied Physics, 巻 51, 番号 4 PART 1, 041103, 04.2012.

    研究成果: Article

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