title: Octahedral rotation-induced ferroelectricity in cation ordered perovskites.
abstract: 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.
authors.affiliation: Department of Materials Science & Engineering, Drexel University, Philadelphia, Pennsylvania 19104, USA. jrondinelli@coe.drexel.edu
authors.forename: James M
authors.initials: JM
authors.lastname: Rondinelli
authors.forename: Craig J
authors.initials: CJ
authors.lastname: Fennie
mesh_terms: D017610:Calcium Compounds / Q000737:chemistry*; D002412:Cations / Q000737:chemistry; D004560:Electricity; D008958:Models, Molecular; D008968:Molecular Conformation; D010087:Oxides / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D012399:Rotation; D014025:Titanium / Q000737:chemistry*; D028561:Transition Elements / Q000737:chemistry
chemical_list: D017610:Calcium Compounds; D002412:Cations; D010087:Oxides; D028561:Transition Elements; C059910:perovskite; D014025:Titanium; D010100:Oxygen