Molecular dynamics simulation in SrTiO3

Tetsuhiro Katsumata; Yoshiyuki Inaguma; Mitsuru Itoh; Katsuyuki Kawamura

doi:10.1016/s0167-2738(98)00036-8

Molecular dynamics simulation in SrTiO₃

Tetsuhiro Katsumata, Yoshiyuki Inaguma, Mitsuru Itoh, Katsuyuki Kawamura

Graduate School of Environmental and Life Science

Research output: Contribution to journal › Article › peer-review

23 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 language	English
Pages (from-to)	175-178
Number of pages	4
Journal	Solid State Ionics
Volume	108
Issue number	1-4
DOIs	https://doi.org/10.1016/s0167-2738(98)00036-8
Publication status	Published - May 1 1998

Keywords

Molecular dynamics
Partially ionic model
Simulation
SrTiO

ASJC Scopus subject areas

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

Access to Document

10.1016/s0167-2738(98)00036-8

Cite this

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title = "Molecular dynamics simulation in SrTiO3",

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.",

keywords = "Molecular dynamics, Partially ionic model, Simulation, SrTiO",

author = "Tetsuhiro Katsumata and Yoshiyuki Inaguma and Mitsuru Itoh and Katsuyuki Kawamura",

note = "Funding Information: Part of this work was supported by JSPS Research for program, “Atomic-Scale Surface and Interface Dynamics”, and a Grand-In-Aid for Scientific Reseach from Ministry of Education, Science and Culture.",

year = "1998",

month = may,

day = "1",

doi = "10.1016/s0167-2738(98)00036-8",

language = "English",

volume = "108",

pages = "175--178",

journal = "Solid State Ionics",

issn = "0167-2738",

publisher = "Elsevier",

number = "1-4",

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TY - JOUR

T1 - Molecular dynamics simulation in SrTiO3

AU - Katsumata, Tetsuhiro

AU - Inaguma, Yoshiyuki

AU - Itoh, Mitsuru

AU - Kawamura, Katsuyuki

N1 - Funding Information: Part of this work was supported by JSPS Research for program, “Atomic-Scale Surface and Interface Dynamics”, and a Grand-In-Aid for Scientific Reseach from Ministry of Education, Science and Culture.

PY - 1998/5/1

Y1 - 1998/5/1

N2 - 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.

AB - 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.

KW - Molecular dynamics

KW - Partially ionic model

KW - Simulation

KW - SrTiO

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DO - 10.1016/s0167-2738(98)00036-8

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EP - 178

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JF - Solid State Ionics

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