Oxygen disorder, a way to accommodate large epitaxial strains in oxides

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

doi:10.1002/admi.201500344

Title: Oxygen disorder, a way to accommodate large epitaxial strains in oxides

Journal Article · Tue Sep 22 00:00:00 EDT 2015 · Advanced Materials Interfaces

DOI:https://doi.org/10.1002/admi.201500344· OSTI ID:1221735

Zhang, Yu Yang ^[1]; Mishra, Rohan ^[1]; Pennycook, Timothy J. ^[2]; Borisevich, Albina Y. ^[3]; Pennycook, Stephen J. ^[4]; Pantelides, Sokrates T. ^[1]

Vanderbilt Univ., Nashville, TN (United States); Oak Ridge National Lab., Oak Ridge, TN (United States)
Univ. of Vienna, Vienna (Austria)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
National Univ. of Singapore (Singapore)

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; FG02-09ER46554

OSTI ID:: 1221735

Alternate ID(s):: OSTI ID: 1597709

Journal Information:: Advanced Materials Interfaces, Vol. 3, Issue 5; ISSN 2196-7350

Publisher:: Wiley-VCHCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations Dholabhai, Pratik P.; Uberuaga, Blas P. Advanced Theory and Simulations, Vol. 2, Issue 9 https://doi.org/10.1002/adts.201900078	journal	June 2019
Atomic-scale structure of misfit dislocations in CeO ₂ /MgO heterostructures and thermodynamic stability of dopant–defect complexes at the heterointerface Dholabhai, Pratik P. Physical Chemistry Chemical Physics, Vol. 21, Issue 37 https://doi.org/10.1039/c9cp03727f	journal	January 2019

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