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RESEARCH PAPER · The Journal of Physical Chemistry Letters · 2010

Key Role of Covalent Bonding in Octahedral Tilting in Perovskites

Pablo García‐Fernández, J. A. Aramburu, M. T. Barriuso, M. Moreno

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Key Role of Covalent Bonding in Octahedral Tilting in PerovskitesOriginalStructural and Electronic Properties of Li-Ion Battery Cathode Material FeF 366Structural Diversity in Non‐Layered Hybrid Perovskites of the RMCl3 Family62Structural Diversity in Non‐Layered Hybrid Perovskites of the RMCl3 Family6Spectrochemical Series and the Dependence of Racah and 10Dq Parameters on the Metal−Ligand Distance: Microscopic Origin111Influence of magnetic ordering on structural instabilities in insulating perovskites16Structure and Properties of Functional Oxide Thin Films: Insights From Electronic‐Structure Calculations421Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals19Anomalous octahedral distortions in LaFe1−xNixO322Interplay of Couplings between Antiferrodistortive, Ferroelectric, and Strain Degrees of Freedom in Monodomain PbTiO3/SrTiO3 Superlattices70Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery444Hybrid density-functional calculations of structural, elastic and electronic properties for a series of cubic perovskites CsMF3 (M=Ca, Cd, Hg, and Pb)39Lone‐Pair‐Induced Covalency as the Cause of Temperature‐ and Field‐Induced Instabilities in Bismuth Sodium Titanate555Insulators containing CuCl 4X22− ( X=H2 O, NH 3 ) units: Origin of the orthorhombic distortion observed only for CuCl 4 (H 2 O) 22−19Ab initio, crystal field and experimental spectroscopic studies of pure and Ni2+-doped KZnF3 crystals26Benchmark study for the application of density functional theory to the prediction of octahedral tilting in perovskites36New approach for the spin effect on the ground state properties of the cubic and hexagonal YFeO3 perovskite oxide: GGA+U based on the DFT+U description16Perovskite Defect Chemistry as Exemplified by Strontium Titanate10Cu2+ in Layered Compounds: Origin of the Compressed Geometry in the Model System K2ZnF4:Cu2+25Atomic level observation of octahedral distortions at the perovskite oxide heterointerface160Origin of Small Barriers in Jahn–Teller Systems: Quantifying the Role of 3d–4s Hybridization in the Model System NaCl:Ni+10Understanding the structural and electronic properties of the cathode material NaFeF3 in a Na-ion battery15High temperature proton transport in BaCe0.95Yb0.05O3−δ perovskite5Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting1285Coupling between octahedral rotations and local polar displacements in WO3 / ReO3 superlattices10Quantifying Local and Cooperative Components in the Ferroelectric Distortion of BaTiO3: Learning from the Off-Center Motion in the MnCl65– Complex Formed in KCl:Mn+16Covalent dependence of octahedral rotations in orthorhombic perovskite oxides82Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites118Off-centre motion in doped cubic oxides: A general view on the instability5Structural and magnetic phase transitions in EuTi1−xNbxO327Theoretical investigations of the ternary compound LaUN32Correction: Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites49Design of noncentrosymmetric perovskites from centric and acentric basic building units39Effect of crystal structure and cationic order on phonon modes across ferroelectric phase transformation in Pb(Fe0.5-xScxNb0.5)O3 bulk ceramics3Coexistence of Ferroelectric Phases and Phonon Dynamics in Relaxor Ferroelectric Na 0.5 Bi 0.5 TiO 3 Based Single Crystals23Multiferroic crossover in perovskite oxides59Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites317Thermodynamic stability of mixed Pb:Sn methyl‐ammonium halide perovskites34Intriguing Optoelectronic Properties of Metal Halide Perovskites2020Controlled synthesis and upconversion luminescence properties of LiYF4:Yb0.2Er0.02nanoparticles12First Principles Modeling of Perovskite Solar Cells: Interplay of Structural, Electronic and Dynamical Effects2Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles32Band Gap Insensitivity to Large Chemical Pressures in Ternary Bismuth Iodides for Photovoltaic Applications70Octahedral tilting instabilities in inorganic halide perovskites128Análisis cristalográfico, morfológico, eléctrico, óptico y magnético del nuevo material Dy2BiFeO61Investigation of local structural phase transitions in 95Na0.5Bi0.5TiO3-5BaTiO3 piezoceramics by means of in-situ transmission electron microscopy3Mixed A-Cation Perovskites for Solar Cells: Atomic-Scale Insights Into Structural Distortion, Hydrogen Bonding, and Electronic Properties205Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor152Rietveld refinement, dielectric and magnetic properties of NBT-Spinel ferrite composites108Depth‐Resolved Modulation of Metal–Oxygen Hybridization and Orbital Polarization across Correlated Oxide Interfaces16Size-Dependent Pressure-Response of the Photoluminescence of CsPbBr 3 Nanocrystals63Effect of impurity elements on the structural stability and electronic state in tin iodide perovskite6Iron–oxygen covalency in perovskites to dominate syngas yield in chemical looping partial oxidation111The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF 3 . A quantum mechanical investigation12Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites74Heteroanionic Ruddlesden-Popper ferroelectrics from anion order and octahedral tilts8The superexchange mechanism in crystalline compounds. The case of KMF3 (M = Mn, Fe, Co, Ni) perovskites11Electronic Origin of Non-Zone-Center Phonon Condensation: Octahedral Rotation as a Case Study20Quantum mechanical simulation of various phases of KVF3 perovskite5Influence of composition variation on structural, magnetic and dielectric properties of Gd3Fe5O12(x)/MgFe2O4(1−x) composite22Structural and Magnetic Properties of Some Vacancy-Ordered Osmium Halide Perovskites20Octahedra-Tilted Control of Displacement Disorder and Dielectric Relaxation in Mn-Doped SrTiO 3 Single Crystals10Chemical Aspect of Displacive-Type Ferroaxial Phase Transition from Perspective of Second-Order Jahn–Teller Effect: NASICON Systems as an Example22Chemical Switching of Ferroaxial and Nonferroaxial Structures Based on Second-Order Jahn–Teller Activity in (Na,K)2Hf(BO3)29A Unifying Perspective of Common Motifs That Occur across Disparate Classes of Materials Harboring Displacive Phase Transitions19Predicting Distortion Magnitudes in Prussian Blue Analogues8Fabrication and characterization of suspended La0.7Sr0.3MnO3 nanofibers for high-sensitive and fast-responsive infrared bolometer6Machine learning-empowered study of metastable γ-CsPbI 3 under pressure and strain2Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system8Atomic level origin of the impact of octahedral tilting and tetragonal distortions on the functional properties of the room temperature multiferroic Bi6Ti3Fe1.5Mn0.5O181Nanocomposite NBT-MFO for eco-friendly power generation: Self sustainable hydroelectric cell19Jahn-Teller effect with rigid octahedral rotations in perovskites11Confinement-Induced Isosymmetric Metal–Insulator Transition in Ultrathin Epitaxial V2O3 Films0t2gd orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites3Tilting and Distortion in the Multiferroic Aurivillius Phase Bi6Ti3Fe1.5Mn0.5O1813Sustainable hydroelectric energy generation: Strain-induced oxygen-deficient nanocomposites NBT-ZFO5Advancing green energy: Sustainable power generation via NBT-based sodium-substituted ferrite nanocomposites2Strain engineering and atomic defect interaction in BiFeO 3 via Fe implantation for enhanced polarization response3Heterocationic strategy to design a nonlinear optical crystal with a polar anti-perovskite structure7Impact of A-Site Doping on Structural, Electrical and Magnetic Analysis of Bi1.8Pr0.2FeCrO6 Double Perovskite1Effect of Heterohalide Composition on the Dopant–Exciton Exchange Interactions in Mn 2+ -Doped Cesium Lead Halide Perovskite Nanocrystals0Phonon contributions to oxygen defect formation entropy in perovskite and Ruddlesden-Popper oxides0

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  2. Structural Diversity in Non‐Layered Hybrid Perovskites of the RMCl3 Family

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  4. Spectrochemical Series and the Dependence of Racah and 10Dq Parameters on the Metal−Ligand Distance: Microscopic Origin

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  7. Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals

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