First principles calculation of dopant solution energy in HfO 2 polymorphs

M. Saitoh, T. Mizoguchi, T. Tohei, Y. Ikuhara

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    8 Citations (Scopus)

    Abstract

    The solution behavior of dopants, Si, La, and N, in HfO 2 polymorphs, monoclinic, tetragonal, and cubic was investigated by using a first principles calculation based on density functional theory within the local density approximation. It was found that the Si and La solutions are more preferable under oxidization atmosphere than reduction atmosphere, and the most efficient nitridation condition for the HfO 2 is NO/NO 2 atmosphere. By comparing the energy difference between the monoclinic and the tetragonal phases, it was found that the energy difference is decreased by the Si or La doping, whereas influence of the N doping is small, indicating that the phase transition from the monoclinic to tetragonal phase would be enhanced by the Si or La doping.

    Original languageEnglish
    Article number084514
    JournalJournal of Applied Physics
    Volume112
    Issue number8
    DOIs
    Publication statusPublished - 2012 Oct 15

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

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