Chemical bonding and atomic structure in Y2O3:ZrO2-SrTiO3 layered heterostructures

Matthew S Dyer; George R Darling; John B Claridge; Matthew J Rosseinsky

doi:10.1002/anie.201108068

Chemical bonding and atomic structure in Y2O3:ZrO2-SrTiO3 layered heterostructures

Angew Chem Int Ed Engl. 2012 Apr 2;51(14):3418-22. doi: 10.1002/anie.201108068. Epub 2012 Feb 28.

Authors

Matthew S Dyer¹, George R Darling, John B Claridge, Matthew J Rosseinsky

Affiliation

¹ Department of Chemistry, University of Liverpool, UK.

PMID: 22374790
DOI: 10.1002/anie.201108068

Abstract

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.