Molecular dynamics simulation in SrTiO3

Tetsuhiro Katsumata, Yoshiyuki Inaguma, Mitsuru Itoh, Katsuyuki Kawamura

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

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
Volume108
Issue number1-4
Publication statusPublished - May 1 1998
Externally publishedYes

Fingerprint

Molecular dynamics
molecular dynamics
Computer simulation
Compressibility
compressibility
Thermal expansion
thermal expansion
simulation
Crystal structure
Ions
crystal structure
room temperature
ions
Temperature
strontium titanium oxide

Keywords

  • Molecular dynamics
  • Partially ionic model
  • Simulation
  • SrTiO

ASJC Scopus subject areas

  • Electrochemistry
  • Physical and Theoretical Chemistry
  • Energy Engineering and Power Technology
  • Materials Chemistry
  • Condensed Matter Physics

Cite this

Katsumata, T., Inaguma, Y., Itoh, M., & Kawamura, K. (1998). Molecular dynamics simulation in SrTiO3. Solid State Ionics, 108(1-4), 175-178.

Molecular dynamics simulation in SrTiO3. / Katsumata, Tetsuhiro; Inaguma, Yoshiyuki; Itoh, Mitsuru; Kawamura, Katsuyuki.

In: Solid State Ionics, Vol. 108, No. 1-4, 01.05.1998, p. 175-178.

Research output: Contribution to journalArticle

Katsumata, T, Inaguma, Y, Itoh, M & Kawamura, K 1998, 'Molecular dynamics simulation in SrTiO3', Solid State Ionics, vol. 108, no. 1-4, pp. 175-178.
Katsumata T, Inaguma Y, Itoh M, Kawamura K. Molecular dynamics simulation in SrTiO3. Solid State Ionics. 1998 May 1;108(1-4):175-178.
Katsumata, Tetsuhiro ; Inaguma, Yoshiyuki ; Itoh, Mitsuru ; Kawamura, Katsuyuki. / Molecular dynamics simulation in SrTiO3. In: Solid State Ionics. 1998 ; Vol. 108, No. 1-4. pp. 175-178.
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