Electronic structure of grain boundaries in SrTiO3

H. Chang*, R. P. Rodrigues, J. H. Xu, D. E. Ellis, V. P. Dravid

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

6 Scopus citations


The formation of Schottky potential barriers and their complex interplay with current transport across electrically active grain boundaries (GBs) give rise to many novel properties of electroceramics such as the varistor behavior. The origin of the GB electrical activity lies in the defect chemistry, and associated variations in geometry, chemistry and electronic structure at GBs. Motivated by the recent experimental results of dopant identification and spatially resolved quantification of GB charge and associated space-charge across GBs in SrTiO3, we have performed atomic-level electronic structure calculations on GBs in SrTiO3. The first-principles density-functional embedded-cluster Discrete-Variational (DV) method is used to determine charge densities and densities of states (DOS) for several idealized models of symmetrical tilt GBs in SrTiO3 which have been derived from a combination of atomistic lattice-static simulations and experimental electron microscopy analysis.

Original languageEnglish (US)
Pages (from-to)249-262
Number of pages14
JournalUnknown Journal
Issue number1-4
StatePublished - 1997
EventProceedings of the 1996 4th Williamsburg Workshop on First Principles Calculations for Ferroelectrics - Williamsburg, VA, USA
Duration: Feb 4 1996Feb 7 1996

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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