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Recipes for improper ferroelectricity in molecular perovskites

Abstract:
The central goal of crystal engineering is to control material function via rational design of structure. A particularly successful realisation of this paradigm is hybrid improper ferroelectricity in layered perovskite materials, where layering and cooperative octahedral tilts combine to break inversion symmetry. However, in the parent family of inorganic ABX3 perovskites, symmetry prevents hybrid coupling to polar distortions. Here, we use group-theoretical analysis to uncover a profound enhancement of the number of improper ferroelectric coupling schemes available to molecular perovskites. This enhancement arises because molecular substitution diversifies the range of distortions possible. Not only do our insights rationalise the emergence of polarisation in previously studied materials, but we identify the fundamental importance of molecular degrees of freedom that are straightforwardly controlled from a synthetic viewpoint. We envisage that the crystal design principles we develop here will enable targeted synthesis of a large family of new acentric functional materials.
Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1038/s41467-018-04764-x

Authors

More by this author
Institution:
University of Oxford
Department:
Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Department:
Chemistry
Role:
Author
ORCID:
0000-0003-0812-5281
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Oxford college:
St Anne's College
Role:
Author
ORCID:
0000-0001-9231-3749


Publisher:
Nature Publishing Group
Journal:
Nature Communications More from this journal
Volume:
9
Issue:
1
Pages:
2380
Publication date:
2018-06-18
Acceptance date:
2018-05-22
DOI:
EISSN:
2041-1723
Pmid:
29915202


Language:
English
Keywords:
Pubs id:
pubs:859472
UUID:
uuid:dfa1c723-ec31-45d5-8d68-8bdbec898850
Local pid:
pubs:859472
Source identifiers:
859472
Deposit date:
2018-07-04
ARK identifier:

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