Energy density analysis of embedded cluster models for an MgO crystal

Yoshiumi Kawamura, Hiromi Nakai

研究成果: Article

16 引用 (Scopus)

抜粋

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.

元の言語English
ページ(範囲)64-69
ページ数6
ジャーナルChemical Physics Letters
410
発行部数1-3
DOI
出版物ステータスPublished - 2005 7 10

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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