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

ASJC Scopus subject areas

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

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