Oxygen Disorder, a Way to Accommodate Large Epitaxial Strains in Oxides

Yu Yang Zhang, Rohan Mishra, Timothy J. Pennycook, Albina Y. Borisevich, Stephen J. Pennycook, Sokrates T. Pantelides

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19 Scopus citations

Abstract

Strain accommodation in oxide thin films: Density-functional calculations (total-energy comparisons) and checks for negative-frequency phonon modes are employed as a stability indicator to show that, in rutile- and fluorite-structure oxides, e.g., zirconia strained by a strontium titanate substrate, oxygen-sublattice disorder can be the energetically preferred way to accommodate strain.

Original languageEnglish
Article number1500344
JournalAdvanced Materials Interfaces
Volume2
Issue number18
DOIs
StatePublished - Dec 14 2015

Funding

Work at Vanderbilt University (STP) was supported by the US DOE Office of Basic Energy Sciences (Grant No. DE-FG02-09ER46554). Work at ORNL (Y.Y.Z., R.M., S.J.P., and A.Y.B.) was sponsored by the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Supercomputer time was provided by the National Center for Supercomputing Applications and Extreme Science and Engineering Discovery Environment (XSEDE), which was supported by the National Science Foundation under Grant No. ACI-1053575.

Keywords

  • first-principles calculations
  • interfacial strain
  • strain
  • strain accommodation

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