Molecular dynamics simulation in SrTiO3

Tetsuhiro Katsumata, Yoshiyuki Inaguma, Mitsuru Itoh, Katsuyuki Kawamura

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)


We have executed the molecular dynamics (MD) simulation in SrTiO3 using the partially ionic model (PIM), and optimized the relevant potential parameters except for the effective charge of each ion. The room temperature crystal structure, the thermal expansion and the compressibility of SrTiO3 were found to be reproducible by MD simulation using PIM.

Original languageEnglish
Pages (from-to)175-178
Number of pages4
JournalSolid State Ionics
Issue number1-4
Publication statusPublished - May 1 1998


  • Molecular dynamics
  • Partially ionic model
  • Simulation
  • SrTiO

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics


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