MOLECULAR-DYNAMICS SIMULATION IN SRTIO3

Authors
KATSUMATA T INAGUMA Y ITOH M KAWAMURA K
Citation
T. Katsumata et al., MOLECULAR-DYNAMICS SIMULATION IN SRTIO3, Solid state ionics, 108(1-4), 1998, pp. 175-178
Citations number
18
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical
Journal title
Solid state ionics → ACNP
ISSN journal
01672738
Volume
108
Issue
1-4
Year of publication
1998
Pages
175 - 178
Database
ISI
SICI code
0167-2738(1998)108:1-4<175:MSIS>2.0.ZU;2-V
Abstract
We have executed the molecular dynamics (MD) simulation in SrTiO3 usin g the partially ionic model (PIM), and optimized the relevant potentia l parameters except for the effective charge of each ion. The room tem perature crystal structure, the thermal expansion and the compressibil ity of SrTiO3 were found to be reproducible by MD simulation using PIM . (C) 1998 Elsevier Science B.V. All rights reserved.