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Chemical Bonding and Atomic Structure in Y 2 O 3 :ZrO 2 ‐SrTiO 3 Layered Heterostructures
Author(s) -
Dyer Matthew S.,
Darling George R.,
Claridge John B.,
Rosseinsky Matthew J.
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201108068
Subject(s) - heterojunction , component (thermodynamics) , materials science , density functional theory , deposition (geology) , nanotechnology , computer science , crystallography , chemistry , optoelectronics , physics , computational chemistry , geology , thermodynamics , paleontology , sediment
Repeating boundaries : The buried interfaces in artificial heterostructures produced by sequential deposition of nanosized units are critical to their properties. With density functional theory it was shown that in Y 2 O 3 :ZrO 2 (YSZ) and SrTiO 3 (STO) heterostructures reconstruction of the interfaces between the component units is required to access the most favorable structure (see picture).