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Theory and Neutrons Combine to Reveal A Family of Layered Perovskites Without Inversion Symmetry
DOI:
10.1021/acs.chemmater.7b03604
Authors:
Tong
Zhu
(University of Oxford)
,
Toby
Cohen
(University of Oxford)
,
Alexandra
Gibbs
(ISIS Facility)
,
Weiguo
Zhang
(University of Houston)
,
P. Shiv
Halasyamani
(University of Houston)
,
Michael
Hayward
(University of Oxford)
,
Nicole A.
Benedek
(Cornell University)
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Chemistry Of Materials
State:
Published (Approved)
Published:
October 2017
Diamond Proposal Number(s):
13284
Abstract: A flurry of recent theoretical studies have predicted the existence of new polar materials among several families of layered perovskites, including the double-layered Dion-Jacobson phases. These predictions have opened up exciting new opportunities for both fundamental studies of the crystal chemistry of Dion-Jacobson phases, and for their application as components in next-generation memories and low-power electronic devices. However, with some rare exceptions, all known double-layered Dion-Jacobson phases are nonpolar. We use an integrated theoretical-experimental approach to show that several Dion-Jacobson phases that have previously been synthesized and characterized as nonpolar are in fact polar. Additional theoretical calculations reveal that the polar phases of these materials emerge through a hybrid improper or trilinear coupling mechanism. Finally, our work has highlighted the critical role of neutron diffraction in characterizing the structures of double-layered Dion-Jacobson phases, which are typified by subtle oxygen atom displacements not easily resolved using even synchrotron X-ray diffraction.
Subject Areas:
Chemistry,
Materials
Instruments:
I11-High Resolution Powder Diffraction