Quantifying stoichiometry-induced variations in structure and energy of a SrTiO3 symmetric Σ13 {510}/<100 > grain boundary

H. Yang, H. S. Lee, M. C. Sarahan, Y. Sato, M. Chi, P. Moeck, Y. Ikuhara, N. D. Browning

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Grain boundaries (GBs) in complex oxides such as perovskites have been shown to readily accommodate nonstoichiometry changing the electrostatic potential at the boundary plane and effectively controlling material properties such as capacitance, magnetoresistance and superconductivity. Understanding and quantifying exactly how variations in atomic scale nonstoichiometry at the boundary plane extend to the practical mesoscale operating length of the system is therefore critical for improving the overall properties. Bicrystals of SrTiO3 were fabricated to provide the model GB model structures that are analysed in this paper. We show that statistical analysis of aberration-corrected scanning transmission electron microscope images acquired from a large area of GB is an effective routine to understanding the variation in boundary structure that occurs to accommodate nonstoichiometry. In the case of the SrTiO3 22.6° ∑13 (510)/[100] GB analysed here, the symmetric atomic structures observed from a micron-long GB can be categorized as two different competing structural arrangements, with and without a rigid-body translation along the boundary plane. How this quantified experimental approach can provide direct insights into the GB energetics is further confirmed from the first principles density functional theory, and the effect of nonstoichiometry in determining the GB energies is quantified.

Original languageEnglish
Pages (from-to)1219-1229
Number of pages11
JournalPhilosophical Magazine
Volume93
Issue number10-12
DOIs
Publication statusPublished - Apr 1 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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