Energy density analysis of embedded cluster models for an MgO crystal

Yoshiumi Kawamura, Hiromi Nakai

    Research output: Contribution to journalArticle

    16 Citations (Scopus)

    Abstract

    The energy density analysis (EDA) under the existence of an external field is presented and applied to the embedded cluster models of an MgO ionic crystal. It is clarified that the cohesive energy of an ionic crystal can be evaluated by the EDA technique. The effects of different sizes and strengths of external fields are investigated by the use of the calculated cohesive energy, and the homogeneity of the model cluster is evaluated by calculating the cohesive energies at different sites.

    Original languageEnglish
    Pages (from-to)64-69
    Number of pages6
    JournalChemical Physics Letters
    Volume410
    Issue number1-3
    DOIs
    Publication statusPublished - 2005 Jul 10

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    flux density
    ionic crystals
    Crystals
    crystals
    homogeneity
    energy

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics
    • Surfaces and Interfaces
    • Condensed Matter Physics

    Cite this

    Energy density analysis of embedded cluster models for an MgO crystal. / Kawamura, Yoshiumi; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 410, No. 1-3, 10.07.2005, p. 64-69.

    Research output: Contribution to journalArticle

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