First-principles study for surface tension and depolarizing effect on ferroelectric properties of BaTiO3 nanowires

被引：0
|
作者：
蔡孟秋 [1 ]
杜勇 [1 ]
黄伯云 [1 ]
机构：
[1] State Key Laboratory of Powder Metallurgy,Central South University
来源：
TransactionsofNonferrousMetalsSocietyofChina | 2009年 / 19卷 / 06期
基金：
中国博士后科学基金; 中国国家自然科学基金;
关键词：
ferroelectric nanowires; surface stress; depolarization; first-principles;
D O I：
暂无
中图分类号：
TB383.1 [];
学科分类号：
摘要：
The spontaneous polarization in ferroelectric(FE)nanowires(NWs)can be considerably enhanced due to the nanosize confinement by the first-principles calculations.The spontaneous polarization in a fully-relaxed BaTiO3 NW with 2.0 nm in diameter is 1.18 times higher than that of bulk counterpart.The ferroelectric properties of the wire are found to generally depend on its dimensions through effects of the surface tension and near-surface depolarizing effect.The surface tension seems to be crucial for the giant enhancement of spontaneous polarization.
引用
收藏
页码：1634 / 1638
页数：5
相关论文
共 50 条
  • [21] First-principles study on the effect of oxygen vacancy on electronic structures and optical properties of BaTiO3 crystals
    Ying, Xing-Juan
    Ni, Zheng-Ji
    Rengong Jingti Xuebao/Journal of Synthetic Crystals, 2014, 43 (07): : 1829 - 1833
  • [22] First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase
    Bandura, Andrei V.
    Evarestov, Robert A.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (18) : 1554 - 1563
  • [23] Assignment for Vibrational Spectra of BaTiO3 Ferroelectric Ceramic Based on the First-Principles Calculation
    An Wei
    Liu Tian-Hui
    Wang Chun-Hai
    Diao Chuan-Ling
    Luo Neng-Neng
    Liu Yong
    Qi Ze-Ming
    Shao Tao
    Wang Yu-Yin
    Jiao Huan
    Tian Guang-Shan
    Jing Xi-Ping
    ACTA PHYSICO-CHIMICA SINICA, 2015, 31 (06) : 1059 - 1068
  • [24] FIRST-PRINCIPLES THEORY OF FERROELECTRIC PHASE-TRANSITIONS FOR PEROVSKITES - THE CASE OF BATIO3
    ZHONG, W
    VANDERBILT, D
    RABE, KM
    PHYSICAL REVIEW B, 1995, 52 (09): : 6301 - 6312
  • [25] First-principles study of the atomic structures, electronic properties, and surface stability of BaTiO3 (001) and (011) surfaces
    Zhong, Mi
    Zeng, Wei
    Liu, Fu-Sheng
    Tang, Bin
    Liu, Qi-Jun
    SURFACE AND INTERFACE ANALYSIS, 2019, 51 (10) : 1021 - 1032
  • [26] First-principles effective Hamiltonian for ferroelectric polarization in BaTiO3/SrTiO3 superlattices
    Lee, Jun Hee
    Waghmare, Umesh V.
    Yu, Jaejun
    JOURNAL OF APPLIED PHYSICS, 2008, 103 (12)
  • [27] Effect of stoichiometry on the atomic and electronic structure of BaTiO3 nanoparticles: a first-principles study
    Chibisov, A. N.
    MOLECULAR PHYSICS, 2015, 113 (21) : 3291 - 3295
  • [28] InN growth on BaTiO3 (111) substrates: A first-principles study
    Wang, Jianli
    Tang, Gang
    Pu, Long
    Wu, X. S.
    JOURNAL OF CRYSTAL GROWTH, 2014, 395 : 98 - 103
  • [29] A first-principles study of phase transitions in ultrathin films of BaTiO3
    Paul, J.
    Nishimatsu, T.
    Kawazoe, Y.
    Waghmare, U. V.
    PRAMANA-JOURNAL OF PHYSICS, 2008, 70 (02): : 263 - 270
  • [30] A first-principles study of phase transitions in ultrathin films of BaTiO3
    J. Paul
    T. Nishimatsu
    Y. Kawazoe
    U. V. Waghmare
    Pramana, 2008, 70 : 263 - 270
12345