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Oxygen Disorder, a Way to Accommodate Large Epitaxial Strains in Oxides
Author(s) -
Zhang Yu Yang,
Mishra Rohan,
Pennycook Timothy J.,
Borisevich Albina Y.,
Pennycook Stephen J.,
Pantelides Sokrates T.
Publication year - 2015
Publication title -
advanced materials interfaces
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.671
H-Index - 65
ISSN - 2196-7350
DOI - 10.1002/admi.201500344
Subject(s) - materials science , fluorite , oxygen , oxide , strontium titanate , epitaxy , perovskite (structure) , density functional theory , substrate (aquarium) , cubic zirconia , strain (injury) , thin film , rutile , phonon , condensed matter physics , chemical engineering , nanotechnology , computational chemistry , composite material , metallurgy , layer (electronics) , medicine , ceramic , chemistry , oceanography , physics , organic chemistry , geology , engineering
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.