Systematics of elasticity: Ab initio study in B1-type alkaline earth oxides

T. Tsuchiya, K. Kawamura

Research output: Contribution to journalArticle

111 Citations (Scopus)

Abstract

Four B1-type alkaline earth oxides were studied to calculate the elastic properties and their pressure dependence using the ab initio full-potential linear muffin-tin-orbital (FP-LMTO) generalized gradient approximated (GGA) method. The derivation from the cauchy relation and elastic anisotropy of four oxides was also shown. The systematics of elasticity were investigated by the introduction of the normalized elastic constants. The difference in the Cauchy derivation and elastic anisotropy of alkaline earth oxides showed the systematic decrease in the elastically destabilized pressure.

Original languageEnglish
Pages (from-to)10086-10093
Number of pages8
JournalJournal of Chemical Physics
Volume114
Issue number22
DOIs
Publication statusPublished - Jun 8 2001

ASJC Scopus subject areas

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

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