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RESEARCH PAPER · Journal of Solid State Chemistry · 2012

Polar octahedral rotations: A path to new multifunctional materials

Nicole A. Benedek, Andrew T. Mulder, Craig J. Fennie

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Polar octahedral rotations: A path to new multifunctional materialsOriginalSpontaneous epistaxis; theoretical consideration of etiologic factors and treatment.0Electrical properties of improper ferroelectrics from first principles56The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles72ChemInform Abstract: Polar Octahedral Rotations: A Path to New Multifunctional Materials0Structural phase transitions of the metal oxide perovskites SrTiO 3 , LaAlO 3 , and LaTiO 3 studied with a screened hybrid functional70Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal‐Organic Framework338Electrically driven octahedral rotations in SrTiO 3 and PbTiO 319Turning ABO3 Antiferroelectrics into Ferroelectrics: Design Rules for Practical Rotation‐Driven Ferroelectricity in Double Perovskites and A3B2O7 Ruddlesden‐Popper Compounds331Why Are There So Few Perovskite Ferroelectrics?498Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li3 x Nd2/3– x TiO3 Perovskites51Quantum Critical Transition Amplifies Magnetoelastic Coupling in Mn [ N ( CN ) 2 ] 219Interplay of octahedral rotations and breathing distortions in charge-ordering perovskite oxides99Epitaxial strain effects on magnetic ordering and spin-phonon couplings in the (SrMnO 3 ) 1 /(LaMnO 3 ) 1 superlattice from first principles7Atomic Scale Design of Polar Perovskite Oxides without Second-Order Jahn–Teller Ions52Crystal and magnetic structures of hexagonal YMnO 334New developments in artificially layered ferroelectric oxide superlattices35Crystal-Chemistry Guidelines for Noncentrosymmetric A 2 BO 4 Ruddlesden−Popper Oxides88New multiferroics BiFe1−2xAlxMnxO3 nanoparticles: Synthesis and evaluation of various structural, physical, electrical, dielectric and magnetic parameters23Engineered 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 Components19First-principles modeling of functional perovskite materials and superlattices2Origin of Ferroelectricity in a Family of Polar Oxides: The Dion—Jacobson Phases113Piezoelectricity Across a Strain‐Induced Isosymmetric Ferri‐to‐Ferroelectric Transition17Effect of Interfacial Octahedral Behavior in Ultrathin Manganite Films141Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper Na R TiO 4 Family77Coupling between octahedral rotations and local polar displacements in WO3 / ReO3 superlattices10Improper ferroelectricity and piezoelectric responses in rhombohedral ( A , A ′ ) B 2 O 6 perovskite oxides24Polarization enhancement in perovskite superlattices by oxygen octahedral tilts27Role of Acentric Displacements on the Crystal Structure and Second-Harmonic Generating Properties of RbPbCO3F and CsPbCO3F90Polar octahedral rotations, cation displacement and ferroelectricity in multiferroic SmCrO 379Electronic structure and biaxial strain in RbHgF3 perovskite and hybrid improper ferroelectricity in (Na,Rb)Hg2F6 and (K,Rb)Hg2F6 superlattices14Room temperature multiferroism in CaTcO3 by interface engineering6Structural and Magnetic Study of CaMn1−xMoxO3 (x = 0.08, 0.10, 0.12) System10Structure and properties of complex hydride perovskite materials238Spatial control of functional properties via octahedral modulations in complex oxide superlattices84Tuning the ferroelectric polarization in AA′MnWO 6 double perovskites through A cation substitution35Atypical multiferroicity of HoCrO 3 in bulk and film geometry56Structure-dependent electronic properties of oxides from first principles0Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments290Experimental demonstration of hybrid improper ferroelectricity and the presence of abundant charged walls in (Ca,Sr)3Ti2O7 crystals433Phase transitions and octahedral rotations in epitaxial Ag(TaxNb1−x)O3 thin films under tensile strain7Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain108Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskites110Structural and magnetic properties of nickel antimony ferrospinels6Noncentrosymmetric structural transitions in ultrashort ferroelectric AGaO3/A′GaO3 superlattices6Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures10Persistent semi-metal-like nature of epitaxial perovskite CaIrO3 thin films20Magnetic and ferroelectric properties of Zn and Mn co-doped BaTiO 312Di-hydrogen contact induced lattice instabilities and structural dynamics in complex hydride perovskites21Ferroelectric and Ferromagnetic Properties of Ordered Double Perovskite Superlattice: Pr2NiMnO6/La2NiMnO67Anharmonic lattice interactions in improper ferroelectrics for multiferroic design72Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates28Towards 3D Mapping of BO6 Octahedron Rotations at Perovskite Heterointerfaces, Unit Cell by Unit Cell96Direct Observation of Magnetic‐Ion Off‐Centering‐Induced Ferroelectricity in Multiferroic Manganite Pr(Sr0.1Ca0.9)2Mn2O715Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology893Proper Ferroelectricity in the Dion–Jacobson Material CsBi2Ti2NbO10: Experiment and Theory56Tilt engineering of exchange coupling at G-type SrMnO3/(La,Sr)MnO3 interfaces18Linear 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)34Electrostatic engineering of strained ferroelectric perovskites from first principles35A glimpse at topological structures in multiferroic materials2Hybrid improper ferroelectricity in SrZrO 3 /BaZrO 3 superlattice9Multiferroic Materials: Physics and Properties36Emergent Noncentrosymmetry and Piezoelectricity Driven by Oxygen Octahedral Rotations in n = 2 Dion–Jacobson Phase Layer Perovskites43Local Lattice Distortions in Mn[N(CN)2]2 under Pressure14Non-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 calculations10Stabilization of Highly Polar BiFeO3 -like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices32Epitaxial-strain-induced polar-to-nonpolar transitions in layered oxides113Optical spectroscopy and band gap analysis of hybrid improper ferroelectric Ca3Ti2O731Octahedral rotation patterns in strained EuFeO3 and otherPbnmperovskite films: Implications for hybrid improper ferroelectricity31Effect on Structural and Magnetic Properties of CaMn0.9Mo0.1O3 Employing Glow Discharge in the Synthesis Route2Tunable Negative Thermal Expansion in Layered Perovskites from Quasi-Two-Dimensional Vibrations46Domains and ferroelectric switching pathways in Ca 3 Ti 2 O 7 from first principles74Enhanced polarization properties of ferrielectric AgNbO 3 single crystals grown by Czochralski method under high-pressure oxygen atmosphere8Hyperfine and crystal field interactions in multiferroic HoCrO 330Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications47The First Room‐Temperature Ferroelectric Sn Insulator and Its Polarization Switching Kinetics97First-principles reinvestigation of bulk WO 361Locked octahedral tilting in orthorhombic perovskites: At the boundary of the general rule predicting phase transitions15Ultra-low coercive field of improper ferroelectric Ca3Ti2O7 epitaxial thin films33Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN368Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order43Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices39Oxygen octahedral coupling and structural reconstruction at the intergrowth interface in bilayered Ca3Mn2O710Aperiodic topological order in the domain configurations of functional materials83Interrelation between domain structures and polarization switching in hybrid improper ferroelectric Ca3(Mn,Ti)2O758Pressure Impact on the Stability and Distortion of the Crystal Structure of CeScO 325First-principles examination of low tolerance factor perovskites8Engineering magnetism at functional oxides interfaces: manganites and beyond40Local inversion symmetry breaking and spin-phonon coupling in the perovskite GdCrO361Theory and Neutrons Combine To Reveal a Family of Layered Perovskites without Inversion Symmetry47Quasielastic and low-energy inelastic neutron scattering study of HoCrO 3 by high resolution time-of-flight neutron spectroscopy2Fabrication and Characterization of PZN-4.5PT Inorganic Perovskites Nanoparticles Thin Films Deposited on P-Type Silicon Substrate0FIRST-PRINCIPLES STUDIES OF FERROELECTRIC PROPERTIES IN ORGANIC CRYSTAL AND PEROVSKITE SUPERLATTICES0Soft chemistry of ion-exchangeable layered metal oxides183YCrWO6: Polar and Magnetic Oxide with CaTa2O6-Related Structure25Soft antiphase tilt of oxygen octahedra in the hybrid improper multiferroic Ca3Mn1.9Ti0.1O732Energetics of oxygen-octahedra rotations in perovskite oxides from first principles42Evidence for a different electronic configuration as a primary effect during compression of orthorhombic perovskites: The case of Nd M 3 + O 3 ( M = Cr , Ga )2Room temperature ferroelectricity in donor-acceptor co-doped TiO2 ceramics using doping-engineering52Soft tilt and rotational modes in the hybrid improper ferroelectric Ca3Mn2O729Structural analysis of LaVO3 thin films under epitaxial strain32Magnetoelectric coupling in ferrites and manganites with perovskite type structure0Ferroelectric Sr 3 Zr 2 O 7 : Competition between Hybrid Improper Ferroelectric and Antiferroelectric Mechanisms132Magnetic and electronic properties of the ferroelectric-photovoltaic ordered double perovskite CaMnTi2O6 investigated by x-ray absorption spectroscopies12Strain-induced ferroelectricity and spin-lattice coupling in SrMn O 3 thin films69Complex octahedral tilt phases in the ferroelectric perovskite system LixNa1−xNbO315Inducing spontaneous electric polarizations in double perovskite iodide superlattices for ferroelectric photovoltaic materials10Ferroelectric and magnetoelectric origins of multiferroic SmCrO 320CrO4 distortion-driven ferroelectric order in (R,Y)CrO4(R=Sm,Gd,and Ho) : A new family of multiferroics35Direct observation of ferroelectricity in Ca3Mn2O7 and its prominent light absorption81Novel multiferroicity in orthorhombic SmCrO321Polarization switching dynamics and switchable diode effect in hybrid improper ferroelectric Ca 3 Ti 2 O 7 ceramics11Modélisation des propriétés magnétiques et multiferroïques d'oxydes de cuivre0Crystal structure and ferroelectric polarization of tetragonal (Bi 1/2 Na 1/2 )TiO 3 –12BaTiO 35Design of New Multiferroic Oxides1Hybrid Improper Ferroelectricity in (Sr,Ca) 3 Sn 2 O 7 and Beyond: Universal Relationship between Ferroelectric Transition Temperature and Tolerance Factor in n = 2 Ruddlesden–Popper Phases123Dynamic Field Modulation of the Octahedral Framework in Metal Oxide Heterostructures20Overlapping growth windows to build complex oxide superlattices6Cation Exchange as a Mechanism To Engineer Polarity in Layered Perovskites33Three-dimensional atomic scale electron density reconstruction of octahedral tilt epitaxy in functional perovskites47Hybrid improper ferroelectricity in B-site substituted Ca3Ti2O7: The role of tolerance factor35How Can We Control the “Element-Blocks” in Transition Metal Oxide Crystals?1Atomic and electronic structure of domains walls in a polar metal22First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO316Ferromagnetism evidence and size dependence in ferroelectric PZN-4.5PT nanoparticles2Contrasting the magnetism in La2−xSrxFeCoO6(x=0,1,2) double perovskites: The role of electronic and cationic disorder23A-site partially ordered La0.5Y0.5FeO3 and its multiferroic characteristics7Synthesis of Lanthanum Tungsten Oxynitride Perovskite Thin Films22A -site cation size effect on oxygen octahedral rotations in acentric Ruddlesden-Popper alkali rare-earth titanates11Weak Ferroelectricity in n = 2 pseudo Ruddlesden-Popper-type niobate Li2SrNb2O70High-temperature ferroelectric order and magnetoelectric coupling driven by the magnetic field cooling effect in R2BaCuO5(R=Er,Dy,Sm)16Weak Ferroelectricity in n = 2 Pseudo Ruddlesden–Popper-Type Niobate Li2SrNb2O736Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 310Cadmium-based ferroelectrics with the Ruddlesden–Popper and double perovskite structures: a theoretical study9Two-dimensional organic–inorganic hybrid Ruddlesden–Popper perovskite materials: preparation, enhanced stability, and applications in photodetection61Phase Transition from Weak Ferroelectricity to Incipient Ferroelectricity in Li 2 Sr(Nb 1– x Ta x ) 2 O 728Interplay of spin, lattice, vibration, and charge degrees of freedom: Magneto‐dielectricity in Ca 3 Mn 2 O 712Enhanced hybrid improper ferroelectricity in Sr3−xBaxSn2O7 ceramics with a Ruddlesden–Popper (R–P) structure31Strain-tuned properties of hybrid improper ferroelectric superlattices through first-principles calculations and machine learning17Ca3Mn2O7 structural path unraveled by atomic-scale properties: A combined experimental and ab initio study24Anion Ordered and Ferroelectric Ruddlesden–Popper Oxynitride Ca3Nb2N2O5 for Visible-Light-Active Photocatalysis28Ruddlesden-Popper phase A2BO4 oxides: Recent studies on structure, electrical, dielectric, and optical properties128The enhanced ferroelectricity in Sr 1-δ TiO 3 /BaTiO 3 superlattices with Sr deficiency3Review on ferroelectric/polar metals91Complex Structural Phase Transitions of the Hybrid Improper Polar Dion–Jacobson Oxides RbNdM 2 O 7 and CsNdM 2 O 7 (M = Nb, Ta)35Interface enhanced functionalities in oxide superlattices under mechanical and electric boundary conditions15Dielectric relaxation, magneto-dielectric coupling, and pyrocurrent anomaly in point defect controlled HoCrO315

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

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    J B HOLLINGSWORTH

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  2. Electrical properties of improper ferroelectrics from first principles

    Physical Review B · 2012-09-20

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

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  4. ChemInform Abstract: Polar Octahedral Rotations: A Path to New Multifunctional Materials

    ChemInform · 2012-10-30

    Nicole A. Benedek, Andrew T. Mulder, Craig J. Fennie

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  5. Structural phase transitions of the metal oxide perovskites SrTiO 3 , LaAlO 3 , and LaTiO 3 studied with a screened hybrid functional

    Physical Review B · 2013-01-04

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

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  7. Electrically driven octahedral rotations in SrTiO 3 and PbTiO 3

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

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  9. Why Are There So Few Perovskite Ferroelectrics?

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

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  11. Quantum Critical Transition Amplifies Magnetoelastic Coupling in Mn [ N ( CN ) 2 ] 2

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  12. Interplay of octahedral rotations and breathing distortions in charge-ordering perovskite oxides

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  13. Epitaxial strain effects on magnetic ordering and spin-phonon couplings in the (SrMnO 3 ) 1 /(LaMnO 3 ) 1 superlattice from first principles

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

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  15. Crystal and magnetic structures of hexagonal YMnO 3

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  16. New developments in artificially layered ferroelectric oxide superlattices

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

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  18. New multiferroics BiFe1−2xAlxMnxO3 nanoparticles: Synthesis and evaluation of various structural, physical, electrical, dielectric and magnetic parameters

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  19. Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components

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  20. Engineered Spatial Inversion Symmetry Breaking In An Oxide Heterostructure Built From Isosymmetric Room-Temperature Magnetically Ordered Components

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  21. First-principles modeling of functional perovskite materials and superlattices

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  22. Origin of Ferroelectricity in a Family of Polar Oxides: The Dion—Jacobson Phases

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  23. Piezoelectricity Across a Strain‐Induced Isosymmetric Ferri‐to‐Ferroelectric Transition

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  24. Effect of Interfacial Octahedral Behavior in Ultrathin Manganite Films

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

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  26. Coupling between octahedral rotations and local polar displacements in WO3 / ReO3 superlattices

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

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  28. Polarization enhancement in perovskite superlattices by oxygen octahedral tilts

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  29. Role of Acentric Displacements on the Crystal Structure and Second-Harmonic Generating Properties of RbPbCO3F and CsPbCO3F

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  30. Polar octahedral rotations, cation displacement and ferroelectricity in multiferroic SmCrO 3

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  31. 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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  32. Room temperature multiferroism in CaTcO3 by interface engineering

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  33. Structural and Magnetic Study of CaMn1−xMoxO3 (x = 0.08, 0.10, 0.12) System

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  34. Structure and properties of complex hydride perovskite materials

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  35. Spatial control of functional properties via octahedral modulations in complex oxide superlattices

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    E. J. Moon, Robert J. Colby, Q. Wang, Evguenia Karapetrova, Christian Matthias Schlepütz, M. R. Fitzsimmons, Steven J. May

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  36. Tuning the ferroelectric polarization in AA′MnWO 6 double perovskites through A cation substitution

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  37. Atypical multiferroicity of HoCrO 3 in bulk and film geometry

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  38. Structure-dependent electronic properties of oxides from first principles

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  39. Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments

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  40. Experimental demonstration of hybrid improper ferroelectricity and the presence of abundant charged walls in (Ca,Sr)3Ti2O7 crystals

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  41. Phase transitions and octahedral rotations in epitaxial Ag(TaxNb1−x)O3 thin films under tensile strain

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  42. Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain

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  43. Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskites

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  44. Structural and magnetic properties of nickel antimony ferrospinels

    Materials Chemistry and Physics · 2015-04-05

    С. А. Иванов, R. Tellgren, Florence Porcher, G. André, Tore Ericsson, Per Nordblad, Natalia V. Sadovskaya, Galina M. Kaleva, Ekaterina Dmitrievna Politova, Maria Baldini, Cheng‐Jun Sun, Dimitri Arvanitis, P. Anil Kumar, R. Mathieu

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  45. Noncentrosymmetric structural transitions in ultrashort ferroelectric AGaO3/A′GaO3 superlattices

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  46. Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures

    Journal of Solid State Chemistry · 2015-05-02

    Hye-Won Lee, S-W. Cheong, Bog G. Kim

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  47. Persistent semi-metal-like nature of epitaxial perovskite CaIrO3 thin films

    Journal of Applied Physics · 2015-05-20

    Abhijit Biswas, Yoon Hee Jeong

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  48. Magnetic and ferroelectric properties of Zn and Mn co-doped BaTiO 3

    Chinese Physics B · 2015-06-01

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  49. Di-hydrogen contact induced lattice instabilities and structural dynamics in complex hydride perovskites

    Journal of Physics Condensed Matter · 2015-06-15

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  50. Ferroelectric and Ferromagnetic Properties of Ordered Double Perovskite Superlattice: Pr2NiMnO6/La2NiMnO6

    IEEE Transactions on Magnetics · 2015-06-23

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