Molecular dynamics simulation in SrTiO3

被引：21
|
作者：
Katsumata, T
Inaguma, Y
Itoh, M
Kawamura, K
机构：
[1] Tokyo Inst Technol, Mat & Struct Lab, Midori Ku, Yokohama, Kanagawa 226, Japan
[2] Tokyo Inst Technol, Fac Sci, Meguro Ku, Tokyo 152, Japan
来源：
SOLID STATE IONICS | 1998年 / 108卷 / 1-4期
关键词：
SrTiO3; molecular dynamics; simulation; partially ionic model;
D O I：
10.1016/S0167-2738(98)00036-8
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：175 / 178
页数：4
相关论文
共 50 条
  • [21] Dimensional crossover of polaron dynamics in Nb:SrTiO3/SrTiO3 superlattices: Possible mechanism of thermopower enhancement
    Choi, Woo Seok
    Ohta, Hiromichi
    Moon, Soon Jae
    Lee, Yun Sang
    Noh, Tae Won
    PHYSICAL REVIEW B, 2010, 82 (02):
  • [22] Ionic conduction in the SrTiO3|YSZ|SrTiO3 heterostructure
    De Souza, R. A.
    Ramadan, A. H. H.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (13) : 4505 - 4509
  • [23] Oxidation kinetics in SrTiO3 homoepitaxy on SrTiO3(001)
    Zhu, XD
    Si, WD
    Xi, XX
    Jiang, QD
    APPLIED PHYSICS LETTERS, 2001, 78 (04) : 460 - 462
  • [24] Atomistic simulation of SrTiO3(001) surface relaxation
    Heifets, E
    Dorfman, S
    Fuks, D
    Kotomin, E
    Gordon, A
    JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, 10 (21) : L347 - L353
  • [25] Domain Dynamics in Quantum-Paraelectric SrTiO3
    Kustov, Sergey
    Liubimova, Iulia
    Salje, Ekhard K. H.
    PHYSICAL REVIEW LETTERS, 2020, 124 (01)
  • [26] Hot STM of nanostructure dynamics on SrTiO3(001)
    Marsh, H. L.
    Deak, D. S.
    Silly, F.
    Kirkland, A. I.
    Castell, M. R.
    NANOTECHNOLOGY, 2006, 17 (14) : 3543 - 3548
  • [27] Spatial and Temporal Dynamics of Polaron Diffusion in SrTiO3
    Kohmoto, T.
    Ikeda, D.
    Liang, X.
    Moriyasu, T.
    2013 CONFERENCE ON LASERS AND ELECTRO-OPTICS PACIFIC RIM (CLEO-PR), 2013,
  • [28] Lattice dynamics of ultrathin FeSe films on SrTiO3
    Zhang, Shuyuan
    Guan, Jiaqi
    Wang, Yan
    Berlijn, Tom
    Johnston, Steve
    Jia, Xun
    Liu, Bing
    Zhu, Qing
    An, Qichang
    Xue, Siwei
    Cao, Yanwei
    Yang, Fang
    Wang, Weihua
    Zhang, Jiandi
    Plummer, E. W.
    Zhu, Xuetao
    Guo, Jiandong
    PHYSICAL REVIEW B, 2018, 97 (03)
  • [29] Diffusion dynamics of the relaxed excited state in SrTiO3
    Kohmoto, T.
    Ikeda, D.
    Liang, X.
    Moriyasu, T.
    PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 9, NO 12, 2012, 9 (12): : 2582 - 2585
  • [30] Molecular beam epitaxy of SrTiO3 with a growth window
    Jalan, Bharat
    Moetakef, Pouya
    Stemmer, Susanne
    APPLIED PHYSICS LETTERS, 2009, 95 (03)
12345