Octahedral Rotation-Induced Ferroelectricity in Cation Ordered Perovskites

Electronic structure calculations based on density functional theory have uncovered a novel mechanism for inducing ferroelectric polarizations in cation ordered perovskites. We outline a materials selection strategy for designing this behavior. The guidelines are based on the octahedral rotations fo...

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Veröffentlicht in:	Advanced materials (Weinheim) 2012-04, Vol.24 (15), p.1961-1968
Hauptverfasser:	Rondinelli, James M., Fennie, Craig J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Calcium Compounds - chemistry cation order Cations Cations - chemistry Density functional theory Electricity Ferroelectricity Guidelines Materials selection Models, Molecular Molecular Conformation Oxides Oxides - chemistry Oxygen - chemistry Perovskites Rotation Strategy superlattices Titanium - chemistry Transition Elements - chemistry
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Beschreibung
Zusammenfassung:	Electronic structure calculations based on density functional theory have uncovered a novel mechanism for inducing ferroelectric polarizations in cation ordered perovskites. We outline a materials selection strategy for designing this behavior. The guidelines are based on the octahedral rotations found in the two constituent oxides and the way the perovskite building blocks are interwoven to form the superlattice.
ISSN:	0935-9648 1521-4095
DOI:	10.1002/adma.201104674