Atomic structure, electronic structure, and defect energetics in [001](310)sum5 grain boundaries of SrTiO3 and BaTiO3

M Imaeda, Teruyasu Mizoguchi, Y Sato, H Lee, Scott Findlay, Naoya Shibata, T Yamamoto, Yuichi Ikuhara

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Abstract

n order to find relationships among the atomic structure, electronic structure, and defect energetics, [001] (310)I 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.
Original languageEnglish
Pages (from-to)245320-1 - 245320-12
Number of pages12
JournalPhysical Review B
Volume78
Issue number24
DOIs
Publication statusPublished - 2008
Externally publishedYes

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