Atomic structure, electronic structure, and defect energetics in [001](310) Σ5 grain boundaries of SrTiO3 and BaTiO3

被引:92
作者
Imaeda, M. [2 ]
Mizoguchi, T. [1 ]
Sato, Y. [3 ]
Lee, H. -S. [1 ]
Findlay, S. D. [1 ]
Shibata, N. [1 ]
Yamamoto, T. [2 ]
Ikuhara, Y. [1 ,3 ]
机构
[1] Univ Tokyo, Inst Engn Innovat, Bunkyo Ku, Tokyo 1138656, Japan
[2] Univ Tokyo, Dept Adv Mat Sci, Chiba 2778561, Japan
[3] Japan Fine Ceram Ctr, Nanostruct Res Lab, Atsuta Ku, Nagoya, Aichi 4568587, Japan
来源
PHYSICAL REVIEW B | 2008年 / 78卷 / 24期
关键词
D O I
10.1103/PhysRevB.78.245320
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In order to find relationships among the atomic structure, electronic structure, and defect energetics, [001](310)Sigma 5 grain boundaries (GBs) of SrTiO3 and BaTiO3 were investigated by using first-principles calculations and high-resolution scanning transmission electron microscopy. It was found that the rigid-body translations of one grain with respect to the other are indispensable to obtain the stable GB structure, and the rigid-body translation plays an important role to reduce the structural distortions such as dangling bonds and strains. It was clearly demonstrated that a fit of calculated structures with microscopy images is not enough to determine the GB structure unless O columns can be seen in the microscopy image. Although the vacancy formation energy depends on the atomic site, the defect energetics at the GB was found to be similar to that in the bulk. It was also found that Ti vacancy is more sensitive to the structural distortions than Sr(Ba) and O vacancies. This would be caused by the difference in the bonding character of Ti-O and Sr(Ba)-O. Through this study, the atomic structures of the [001](310)Sigma 5 GBs of SrTiO3 and BaTiO3 were determined, and the characteristic electronic structures and defect energetics of those GBs were identified.
引用
收藏
页数:12
相关论文
共 64 条
  • [1] A computational study of twist boundary structures in strontium titanate
    Astala, R
    Bristowe, PD
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (49) : 13635 - 13641
  • [2] Browning N. D., 1995, Interface Science, V2, P397, DOI 10.1007/BF00222626
  • [3] Direct experimental determination of the atomic structure at internal interfaces
    Browning, ND
    Pennycook, SJ
    [J]. JOURNAL OF PHYSICS D-APPLIED PHYSICS, 1996, 29 (07) : 1779 - 1798
  • [4] Investigation of three-dimensional grain-boundary structures in oxides through multiple-scattering analysis of spatially resolved electron-energy-loss spectra
    Browning, ND
    Moltaji, HO
    Buban, JP
    [J]. PHYSICAL REVIEW B, 1998, 58 (13): : 8289 - 8300
  • [5] The influence of atomic structure on the formation of electrical barriers at grain boundaries in SrTiO3
    Browning, ND
    Buban, JP
    Moltaji, HO
    Pennycook, SJ
    Duscher, G
    Johnson, KD
    Rodrigues, RP
    Dravid, VP
    [J]. APPLIED PHYSICS LETTERS, 1999, 74 (18) : 2638 - 2640
  • [6] Atomic and electronic structures of doped grain boundaries in SrTiO3
    Chang, HJ
    Choi, Y
    Lee, JD
    Yi, HS
    [J]. APPLIED PHYSICS LETTERS, 2002, 81 (19) : 3564 - 3566
  • [7] Dislocation structures of low-angle boundaries in Nb-doped SrTiO3 bicrystals
    Choi, S. -Y.
    Buban, J. P.
    Nishi, M.
    Kageyama, H.
    Shibata, N.
    Yamamoto, T.
    Kang, S. -J. L.
    Ikuhara, Y.
    [J]. JOURNAL OF MATERIALS SCIENCE, 2006, 41 (09) : 2621 - 2625
  • [8] Atomic structure and properties of the (310) symmetrical tilt grain boundary (STGB) in SrTiO3 -: Part II:: Comparison with experimental studies
    Dravid, VP
    Ravikumar, V
    [J]. INTERFACE SCIENCE, 2000, 8 (2-3) : 177 - 187
  • [9] Egerton R. F., 1996, ELECT ENERGY LOSS SP
  • [10] MICROSTRUCTURES OF SRTIO3 INTERNAL BOUNDARY-LAYER CAPACITORS DURING AND AFTER PROCESSING AND RESULTANT ELECTRICAL-PROPERTIES
    FUJIMOTO, M
    KINGERY, WD
    [J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1985, 68 (04) : 169 - 173