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RESEARCH PAPER · Advanced Materials · 2012

Octahedral Rotation‐Induced Ferroelectricity in Cation Ordered Perovskites

James M. Rondinelli, Craig J. Fennie

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Octahedral Rotation‐Induced Ferroelectricity in Cation Ordered PerovskitesOriginalSpontaneous epistaxis; theoretical consideration of etiologic factors and treatment.0Phenomenological thermodynamic potential for CaTiO 3 single crystals59Advanced synthesis techniques and routes to new single-phase multiferroics108Polar octahedral rotations: A path to new multifunctional materials251Noncollinear magnetism and single-ion anisotropy in multiferroic perovskites114Electrical properties of improper ferroelectrics from first principles56The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles72Strong Spin‐Lattice Coupling Through Oxygen Octahedral Rotation in Divalent Europium Perovskites47Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal‐Organic Framework338Electrically driven octahedral rotations in SrTiO 3 and PbTiO 319Interplay of Octahedral Tilts and Polar Order in BiFeO3 Films115Turning ABO3 Antiferroelectrics into Ferroelectrics: Design Rules for Practical Rotation‐Driven Ferroelectricity in Double Perovskites and A3B2O7 Ruddlesden‐Popper Compounds331Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li3 x Nd2/3– x TiO3 Perovskites51Octahedral tilting-induced ferroelectricity in A SnO 3 / A′ SnO 3 superlattices ( A , A′ =Ca, Sr, and Ba)34Universal collaborative couplings between oxygen-octahedral rotations and antiferroelectric distortions in perovskites104Electric control of the magnetization in BiFeO 3 /LaFeO 3 superlattices71Novel features of multiferroic and magnetoelectric ferrites and chromites exhibiting magnetically driven ferroelectricity132Lattice distortion effects on topological phases in (LaNiO 3 ) 2 /(LaAlO 3 ) N heterostructures grown along the [111] direction47Atomic Scale Design of Polar Perovskite Oxides without Second-Order Jahn–Teller Ions52Quantification of octahedral rotations in strained LaAlO 3 films via synchrotron x-ray diffraction45Tuning the Ferroelectric Polarization in a Multiferroic Metal–Organic Framework294New developments in artificially layered ferroelectric oxide superlattices35Crystal-Chemistry Guidelines for Noncentrosymmetric A 2 BO 4 Ruddlesden−Popper Oxides88Size effects in epitaxial oxide thin films3Control of oxygen octahedral rotations and physical properties in SrRuO 3 films101Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components30Engineered Spatial Inversion Symmetry Breaking In An Oxide Heterostructure Built From Isosymmetric Room-Temperature Magnetically Ordered Components19Structural determination and electronic properties of the 4 d perovskite SrPdO 319Structural and ferroelectric transitions in magnetic nickelate PbNiO328Elastic strain engineering of ferroic oxides504Ab initiostudy of the structural phase transitions of the double perovskites Sr2MWO6 ( M =Zn, Ca, Mg)13Designing a robustly metallic noncenstrosymmetric ruthenate oxide with large thermopower anisotropy172Hyperferroelectrics: Proper Ferroelectrics with Persistent Polarization101Origin of Ferroelectricity in a Family of Polar Oxides: The Dion—Jacobson Phases113Piezoelectricity Across a Strain‐Induced Isosymmetric Ferri‐to‐Ferroelectric Transition17Improper origin of polar displacements at CaTiO 3 and CaMnO 3 twin walls38Ferroic properties in bi-component perovskites: artificial superlattices and naturally forming compounds55Octahedral tilting and ferroelectricity in Rb A Nb 2 O 7 ( A = Bi, Nd) from first principles21Atomistic theory of hybrid improper ferroelectricity in perovskites61Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper Na R TiO 4 Family77First-principles study of octahedral tilting and ferroelectric-like transition in metallic LiOsO350Improper ferroelectricity and piezoelectric responses in rhombohedral ( A , A ′ ) B 2 O 6 perovskite oxides24Polarization enhancement in perovskite superlattices by oxygen octahedral tilts27Near room-temperature multiferroic materials with tunable ferromagnetic and electrical properties176Strain Accommodation by Facile WO6Octahedral Distortion and Tilting during WO3Heteroepitaxy on SrTiO3(001)40Dynamic layer rearrangement during growth of layered oxide films by molecular beam epitaxy155Magnetic‐Structure‐Stabilized Polarization in an Above‐Room‐Temperature Ferrimagnet50Magnetic‐Structure‐Stabilized Polarization in an Above‐Room‐Temperature Ferrimagnet12Electronic structure and biaxial strain in RbHgF3 perovskite and hybrid improper ferroelectricity in (Na,Rb)Hg2F6 and (K,Rb)Hg2F6 superlattices14Coupling and Electrical Control of Structural, Orbital and Magnetic Orders in Perovskites58Room temperature multiferroism in CaTcO3 by interface engineering6Colloquium : Emergent properties in plane view: Strong correlations at oxide interfaces272Physical constraint and its consequence for hyperferroelectrics10Effects of chemical and hydrostatic pressures on structural, magnetic, and electronic properties of R2NiMnO6 (R=rare−earthion) double perovskites49Enhancing the orthorhombicity and antiferromagnetic-insulating state in epitaxial La0.67Ca0.33MnO3/NdGaO3(001) films by inserting a SmFeO3 buffer layer4Orientations of low-energy domain walls in perovskites with oxygen octahedral tilts45Finite‐Temperature Properties of Rare‐Earth‐Substituted BiFeO3 Multiferroic Solid Solutions101Tuning the ferroelectric polarization in AA′MnWO 6 double perovskites through A cation substitution35Phase control of a perovskite transition-metal oxide through oxygen displacement at the heterointerface11Structure-dependent electronic properties of oxides from first principles0The ferroelectric polarization of Y 2 CoMnO 6 aligns along the b-axis: the first-principles calculations24Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments290Tilt engineering of spontaneous polarization and magnetization above 300 K in a bulk layered perovskite245Mechanisms and origin of multiferroicity36Cation ordering induced polarization enhancement for PbTiO3−SrTiO3 ferroelectric-dielectric superlattices9Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain108Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskites110A -site-driven ferroelectricity in strained ferromagnetic La2NiMnO6 thin films50A Material Framework for Beyond-CMOS Devices6Local octahedral rotations and octahedral connectivity in epitaxially strained LaNiO3/LaGaO3 superlattices13Hybrid Improper Ferroelectricity in Multiferroic Superlattices: Finite‐Temperature Properties and Electric‐Field‐Driven Switching of Polarization and Magnetization57Charge transfer and hybrid ferroelectricity in (YFeO3)n/(YTiO3)n magnetic superlattices39Anharmonic lattice interactions in improper ferroelectrics for multiferroic design72Towards 3D Mapping of BO6 Octahedron Rotations at Perovskite Heterointerfaces, Unit Cell by Unit Cell96Research Update: Towards designed functionalities in oxide-based electronic materials30Interplay of coupling between strain and rotation in ferroelectric SrZrO3/SrTiO3superlattices8Direct Observation of Magnetic‐Ion Off‐Centering‐Induced Ferroelectricity in Multiferroic Manganite Pr(Sr0.1Ca0.9)2Mn2O715Effects of strain and oxygen vacancies on the ferroelectric and antiferrodistortive distortions in PbTiO3/SrTiO3 superlattice46Rotomagnetic couplings influence on the magnetic properties of antiferrodistortive antiferromagnets10Coupled electricity and magnetism in solids: multiferroics and beyond3Coupling and electrical control of structural, orbital and magnetic orders in perovskites98Strain Tuning of Ferroelectric Polarization in Hybrid Organic Inorganic Perovskite Compounds79Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology893Linear magnetoelectricity at room temperature in perovskite superlattices by design34Improper Inversion Symmetry Breaking and Piezoelectricity through Oxygen Octahedral Rotations in Layered Perovskite Family, LiRTiO4 (R = Rare Earths)34New class of planar ferroelectric Mott insulators via first-principles design4Magnetoelectric effects via pentalinear interactions9Electrical phase diagram of bulk BiFeO323Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on Y0.5La0.5TiO36‘Ferroelectric’ metals reexamined: fundamental mechanisms and design considerations for new materials161Columnar shifts as symmetry-breaking degrees of freedom in molecular perovskites68Design of noncentrosymmetric perovskites from centric and acentric basic building units39Hybrid improper ferroelectricity in SrZrO 3 /BaZrO 3 superlattice9Microscopic mechanistic study on the multiferroic of R 2 CoMnO 6 /La 2 CoMnO 6 (R = Ce, Pr, Nd, Pm, Sm, Gd, Tb, Dy, Ho, Er, Tm) by chemical and hydrostatic pressures: a first-principles calculation14When One Plus One is More than Two Simulations show that the interface between two perovskite oxides can be a much stronger ferroelectric than either oxide on its own.0Electric Field Control of Jahn-Teller Distortions in Bulk Perovskites64Emergent Noncentrosymmetry and Piezoelectricity Driven by Oxygen Octahedral Rotations in n = 2 Dion–Jacobson Phase Layer Perovskites43Monoclinic MA domains in anisotropically strained ferroelectric K0.75Na0.25NbO3 films on (110) TbScO3 grown by MOCVD21Ab initiostudy of the ferroelectric strain dependence and 180∘ domain walls in the barium metal fluorides BaMgF4 and BaZnF414Octahedral Rotation Preferences in Perovskite Iodides and Bromides145Designing New Improper Ferroelectrics with a General Strategy0Non-collinear magnetism in multiferroic perovskites157Ruddlesden–Popper perovskite sulfides A3B2S7: A new family of ferroelectric photovoltaic materials for the visible spectrum83Structural, electronic properties and enhancement of electrical polarization in Er2NiMnO6/La2NiMnO6 superlattice by first-principles calculations10Structure properties and relaxor characteristics of the phases transformation in BaTi0.5(Fe0.33Mo0.17)O3 perovskite ceramic24Stabilization of Highly Polar BiFeO3 -like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices32When One Plus One is More than Two0Interplay between Cation and Charge Ordering in La1/3Sr2/3FeO3 Superlattices11Engineering charge ordering into multiferroicity11New modalities of strain-control of ferroelectric thin films132Control of octahedral rotations via octahedral connectivity in an epitaxially strained [1 u.c.//4 u.c.] LaNiO3/LaGaO3 superlattice5Polar phase transitions and physical properties in fresnoite A2TiSi2O8 (A= Ba, Sr) by first principles calculations6Piezoelectricity and rotostriction through polar and non-polar coupled instabilities in bismuth-based piezoceramics24Octahedral rotation patterns in strained EuFeO3 and otherPbnmperovskite films: Implications for hybrid improper ferroelectricity31Interfacial Symmetry Control of Emergent Ferromagnetism at the Nanoscale37La 2 SrCr 2 O 7 : Controlling the Tilting Distortions of n = 2 Ruddlesden–Popper Phases through A-Site Cation Order32Atomistic mechanism leading to complex antiferroelectric and incommensurate perovskites34Predicting room-temperature multiferroic phase of NaLaFeMO6 (M = Ru, Re, Os) with strong magnetoelectric coupling6Polarization twist in perovskite ferrielectrics33Domains and ferroelectric switching pathways in Ca 3 Ti 2 O 7 from first principles74Coupled Electricity and Magnetism in Solids4Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications47Pinched hysteresis loop in defect-free ferroelectric materials68Directed Lifting of Inversion Symmetry in Ruddlesden–Popper Oxide–Fluorides: Toward Ferroelectric and Multiferroic Behavior57Thin-film ferroelectric materials and their applications1071Magnetodielectric Response from Spin–Orbital Interaction Occurring at Interface of Ferromagnetic Co and Organometal Halide Perovskite Layers via Rashba Effect22Competing Structural Instabilities in the Ruddlesden–Popper Derivatives HRTiO4 (R = Rare Earths): Oxygen Octahedral Rotations Inducing Noncentrosymmetricity and Layer Sliding Retaining Centrosymmetricity26Enhanced conductivity and metal–insulator transition of ultrathin CaRuO3in superlattices4Room Temperature Electric‐Field Control of Magnetism in Layered Oxides with Cation Order28Strain-induced ferroelectricity and lattice coupling in BaSnO 3 and SrSnO 331Tuning the band gap and polarization of BaSnO 3 /SrSnO 3 superlattices for photovoltaic applications34Designing new ferroelectrics with a general strategy112Structural refinement of Pbnm-type perovskite films from analysis of half-order diffraction peaks39Microemulsion synthesis, structural characterization and dielectric properties of Ba 1-x Pb x ZrO 3 (0.05 ≤ x ≤ 0.20) nanoparticles12Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order43Electronic, dielectric and optical properties of orthorhombic lanthanum gallate perovskite28Investigation of the multiplet structures and crystal field effects of a TiO6 3d 1 cluster based on configuration interaction calculations6( LaTiO 3 ) n / ( LaVO 3 ) n as a model system for unconventional charge transfer and polar metallicity14Growth and electrical transport properties of La0.7Sr0.3MnO3 thin films on Sr2IrO4 single crystals8Understanding and designing magnetoelectric heterostructures guided by computation: progresses, remaining questions, and perspectives148Quantitative comparison of bright field and annular bright field imaging modes for characterization of oxygen octahedral tilts57Resonant inelastic x-ray scattering study of Bi6Fe2Ti3O18, Bi6FeCoTi3O18 , and LaBi5FeCoTi3O18 Aurivillius-phase oxides7Crucial role of octahedral untilting R 3 m / P 4 mm morphotropic phase boundary in highly piezoelectric perovskite oxide52Lead‐Free Polycrystalline Ferroelectric Nanowires with Enhanced Curie Temperature24Tuning the magnetic and transport properties of La0.8Ca0.2MnO3 films by Ba0.8Sr0.2TiO3 intercalated layers grown with polymer-assisted deposition8Polar metal phase stabilized in strained La-doped BaTiO3films41Route to achieving perfect B-site ordering in double perovskite thin films47Structural Study of a Doubly Ordered Perovskite Family NaLnCoWO 6 (Ln = Y, La, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb): Hybrid Improper Ferroelectricity in Nine New Members24Polar phase transitions in heteroepitaxial stabilized La 0.5 Y 0.5 AlO 3 thin films0Rules and mechanisms governing octahedral tilts in perovskites under pressure63

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  1. Spontaneous epistaxis; theoretical consideration of etiologic factors and treatment.

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  2. Phenomenological thermodynamic potential for CaTiO 3 single crystals

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  3. Advanced synthesis techniques and routes to new single-phase multiferroics

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  4. Polar octahedral rotations: A path to new multifunctional materials

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  5. Noncollinear magnetism and single-ion anisotropy in multiferroic perovskites

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  6. Electrical properties of improper ferroelectrics from first principles

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  7. The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles

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  8. Strong Spin‐Lattice Coupling Through Oxygen Octahedral Rotation in Divalent Europium Perovskites

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  9. Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal‐Organic Framework

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  11. Interplay of Octahedral Tilts and Polar Order in BiFeO3 Films

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  12. Turning ABO3 Antiferroelectrics into Ferroelectrics: Design Rules for Practical Rotation‐Driven Ferroelectricity in Double Perovskites and A3B2O7 Ruddlesden‐Popper Compounds

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  13. Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li3 x Nd2/3– x TiO3 Perovskites

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  16. Electric control of the magnetization in BiFeO 3 /LaFeO 3 superlattices

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  18. Lattice distortion effects on topological phases in (LaNiO 3 ) 2 /(LaAlO 3 ) N heterostructures grown along the [111] direction

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  19. Atomic Scale Design of Polar Perovskite Oxides without Second-Order Jahn–Teller Ions

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  20. Quantification of octahedral rotations in strained LaAlO 3 films via synchrotron x-ray diffraction

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  21. Tuning the Ferroelectric Polarization in a Multiferroic Metal–Organic Framework

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  22. New developments in artificially layered ferroelectric oxide superlattices

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  23. Crystal-Chemistry Guidelines for Noncentrosymmetric A 2 BO 4 Ruddlesden−Popper Oxides

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  24. Size effects in epitaxial oxide thin films

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  25. Control of oxygen octahedral rotations and physical properties in SrRuO 3 films

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  28. Structural determination and electronic properties of the 4 d perovskite SrPdO 3

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  29. Structural and ferroelectric transitions in magnetic nickelate PbNiO3

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  36. Improper origin of polar displacements at CaTiO 3 and CaMnO 3 twin walls

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  37. Ferroic properties in bi-component perovskites: artificial superlattices and naturally forming compounds

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  38. Octahedral tilting and ferroelectricity in Rb A Nb 2 O 7 ( A = Bi, Nd) from first principles

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  39. Atomistic theory of hybrid improper ferroelectricity in perovskites

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  40. Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper Na R TiO 4 Family

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  41. First-principles study of octahedral tilting and ferroelectric-like transition in metallic LiOsO3

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  42. Improper ferroelectricity and piezoelectric responses in rhombohedral ( A , A ′ ) B 2 O 6 perovskite oxides

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  43. Polarization enhancement in perovskite superlattices by oxygen octahedral tilts

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  44. Near room-temperature multiferroic materials with tunable ferromagnetic and electrical properties

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  45. Strain Accommodation by Facile WO6Octahedral Distortion and Tilting during WO3Heteroepitaxy on SrTiO3(001)

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  46. Dynamic layer rearrangement during growth of layered oxide films by molecular beam epitaxy

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  47. Magnetic‐Structure‐Stabilized Polarization in an Above‐Room‐Temperature Ferrimagnet

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  48. Magnetic‐Structure‐Stabilized Polarization in an Above‐Room‐Temperature Ferrimagnet

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  49. Electronic structure and biaxial strain in RbHgF3 perovskite and hybrid improper ferroelectricity in (Na,Rb)Hg2F6 and (K,Rb)Hg2F6 superlattices

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  50. Coupling and Electrical Control of Structural, Orbital and Magnetic Orders in Perovskites

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