skip to main content

DOE PAGESDOE PAGES

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

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.
Authors:
 [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [1]
  1. Vanderbilt Univ., Nashville, TN (United States); Oak Ridge National Lab., Oak Ridge, TN (United States)
  2. Univ. of Vienna, Vienna (Austria)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. National Univ. of Singapore (Singapore)
Publication Date:
OSTI Identifier:
1221735
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Advanced Materials Interfaces
Additional Journal Information:
Journal Volume: 3; Journal Issue: 5; Journal ID: ISSN 2196-7350
Publisher:
Wiley-VCH
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE first-principles calculations; interfacial strain; strain accommodation; strain