# Octahedral rotation-induced ferroelectricity in cation ordered perovskites.

@article{Rondinelli2012OctahedralRF,
title={Octahedral rotation-induced ferroelectricity in cation ordered perovskites.},
author={James M. Rondinelli and Craig J. Fennie},
year={2012},
volume={24 15},
pages={
1961-8
}
}
• Published 31 May 2011
• Materials Science, Physics, Medicine
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.

## Figures, Tables, and Topics from this paper

Strain-Induced Anion-Site Occupancy in Perovskite Oxyfluoride Films
Anion ordering is a promising route to engineer physical properties in functional heteroanionic materials. A central challenge in the study of anion-ordered compounds lies in developing robust synt...
Stabilization of Highly Polar BiFeO 3 -like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices
Simulations show that the interface between two perovskite oxides can be a much stronger ferroelectric than either oxide on its own.
Phase control of a perovskite transition-metal oxide through oxygen displacement at the heterointerface.
• Materials Science, Medicine
Dalton transactions
• 2015
An overview of investigations revealing that oxygen displacement at the heterointerface is a key parameter characterizing structure-property relationships of heterostructures shows that the interface engineering of the oxygen displacement is useful to control structural and electronic properties of strained oxides.
A group-theoretical approach to enumerating magnetoelectric and multiferroic couplings in perovskites
• Materials Science, Physics
Acta crystallographica. Section A, Foundations and advances
• 2018
A symmetry-motivated approach for designing perovskites with ferroic and magnetoelectric couplings is proposed. The results highlight which kinds of magnetic orderings and structural distortions need
Polar octahedral rotations: A path to new multifunctional materials
• Physics
• 2012
Abstract Perovskite ABO3 oxides display an amazing variety of phenomena that can be altered by subtle changes in the chemistry and internal structure, making them a favorite class of materials to
Interplay of octahedral tilts and polar order in BiFeO3 films.
Heterointerface stabilization of a distinct nonpolar BiFeO3 phase occurs simultaneously with changes in octahedral tilts and can be identified as anti-ferroelectric.
Magnetodielectric Response from Spin-Orbital Interaction Occurring at Interface of Ferromagnetic Co and Organometal Halide Perovskite Layers via Rashba Effect.
This study presents an opportunity to integrate ferromagnetic and semiconducting properties through the Rasbha effect for achieving spin-dependent electronic functionalities based on thin-film design.
Atomic Scale Design of Polar Perovskite Oxides without Second-Order Jahn–Teller Ions
• Chemistry
• 2013
Demands for low-power and high-efficiency electronic devices have spurred an increased interest in new ferroelectric oxides, which display spontaneous electric polarizations. There are only a few
Strong Spin‐Lattice Coupling Through Oxygen Octahedral Rotation in Divalent Europium Perovskites
• Materials Science
• 2013
First-principles calculations reveal that in divalent europium perovskites EuMO3 (M = Ti, Zr, and Hf), antiferromagnetic superexchange interactions via nd states of the B-site M cations (n = 3, 4,
Cadmium-based ferroelectrics with the Ruddlesden–Popper and double perovskite structures: a theoretical study
The effect of substituting Ca by Cd in several Ca3B2O7 Ruddlesden–Popper (RP) and double perovskite (DP) CaCdB2O6 systems, where B is Mn or Ti, is here deeply investigated through ab initio

## References

SHOWING 1-10 OF 45 REFERENCES
Hybrid improper ferroelectricity: a mechanism for controllable polarization-magnetization coupling.
• Materials Science, Medicine
Physical review letters
• 2011
The term "hybrid" improper ferroelectricity is used to describe this phenomenon and discuss how control over magnetism is achieved through these functional antiferrodistortive octahedron rotations.
Group-theoretical analysis of octahedral tilting in ferroelectric perovskites.
• Chemistry, Medicine
Acta crystallographica. Section B, Structural science
• 2002
Group-theoretical methods are used to analyze perovskite structures where both ferroelectric cation displacements and simple tilting of octahedral units are present. This results in a list of 40
Interplay between A -site and B -site driven instabilities in perovskites
• Materials Science
• 2005
Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTiO{sub 3}, PbTiO{sub 3}, BaZrO{sub 3}, and PbZrO{sub 3} with volume. A simple
Unusual evolution of the magnetic interactions versus structural distortions in RMnO3 perovskites.
• Materials Science, Medicine
Physical review letters
• 2006
The refinement of x-ray powder diffraction together with magnetic and thermal conductivity measurements made on the entire family of RMnO3 perovskites prepared by melt growth or under high pressure identify the origin of the transition from type-A to type-E magnetic order as a competition within each Mn-O-Mn bond in the (001) planes.
Lattice effects in magnetoresistive manganese perovskites
The discovery of spectacularly large magnetoresistive responses in a class of metallic manganese oxides has raised hopes that these compounds might be of practical utility. But regardless of whether
Ferroelectricity and giant magnetocapacitance in perovskite rare-earth manganites.
• Physics, Medicine
Physical review letters
• 2004
The relationships among magnetism, lattice modulation, and dielectric properties have been investigated for RMnO3 and it was found that the IC-C transition is accompanied by a ferroelectric transition, associated with a lattices modulation in the C phase.
Substrate coherency driven octahedral rotations in perovskite oxide films
• Materials Science, Physics
• 2010
We perform first-principles density-functional calculations to explore the role of substrate proximity effects on the octahedral rotation patterns in perovskite oxide superlattices. With cubic
Phase transitions in BaTiO3 from first principles.
• Physics, Medicine
Physical review letters
• 1994
A first-principles scheme to study ferroelectric phase transitions for perovskite compounds is developed and an effective Hamiltonian is obtained which is fully specified by first-PRinciples ultra-soft pseudopotential calculations.
Large ferroelectric polarization in the new double perovskite NaLaMnWO6 induced by non-polar instabilities.
• Materials Science, Medicine
Physical chemistry chemical physics : PCCP
• 2011
The transformation of common non-polar purely steric instabilities into sources of ferroelectricity through a controlled modification of the parent structure, as done here by the cation ordering, is a phenomenon to be further explored.
Systematic study of insulator-metal transitions in perovskites RNiO3 (R=Pr,Nd,Sm,Eu) due to closing of charge-transfer gap.
• Materials Science, Medicine
Physical review. B, Condensed matter
• 1992
The detailed behavior of the phase transitions was mapped out for the series R${\mathrm{NiO}}_{3}$ as a function of the rare earth (R). A sharp insulator-metal transition is observed, which depends