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RESEARCH PAPER · Nature Communications · 2021

A combinatory ferroelectric compound bridging simple ABO3 and A-site-ordered quadruple perovskite

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A combinatory ferroelectric compound bridging simple ABO3 and A-site-ordered quadruple perovskiteOriginalTaking materials dynamics to new extremes using machine learning interatomic potentials10Predicting Perovskite Performance with Multiple Machine-Learning Algorithms30Design of High-Performance Lead-Free Quaternary Antiperovskites for Photovoltaics via Ion Type Inversion and Anion Ordering63Revisiting phase transitions in Ca-modified lead titanate ceramics using synchrotron XRD2Recent Progress on Structurally Ordered Materials for Electrocatalysis112Orientation competition growth and mechanism of SrTiO3 film on CeO2 layer14A Low Strain A‐Site Deficient Perovskite Lithium Lanthanum Niobate Anode for Superior Li+ Storage47Magnetic Ordering and Structural Transition in the Ordered Double-Perovskite Pb2NiMoO611Oxygen vacancies-related high-temperature dielectric relaxation and pyroelectric energy harvesting in lead-free Ba(Zr0.2Ti0.8)O3 ceramics82021 NIST Center for Neutron Research accomplishments and opportunities2Widely Tuneable Composition and Crystallinity of Graded Na1+xTaO3±δ Thin Films Fabricated by Chemical Beam Vapor Deposition4Fabrication of novel rational Ti-Sn doped Cu-ferrite nanoparticles for robust photocatalysis reaction, magnetic resonance imaging, and chemo-magneto-photo-thermal therapy66An investigation on residual stress and fatigue life assessment of T-shape welded joints35Investigation of performance and efficiency of donor-π-bridge-acceptor based material solar cell2Investigating the performance of tricalcium phosphate bioceramic reinforced with titanium nanoparticles in friction stir welding for coating of orthopedic prostheses application11High-Pressure Synthesis and Physical Properties of a Spinel Compound FeAl2S45Failure analysis of overdrive gear of passenger car gearbox fabricated from powder metallurgy16Design new D-π-A materials for sensitizers for dye-sensitized solar cells: Quantum chemical study4Dual-electric-polarity augmented cyanoethyl cellulose-based triboelectric nanogenerator with ultra-high triboelectric charge density and enhanced electrical output property at high humidity68Experimental investigation of mechanical properties of Kevlar fiber composite sandwich panel with truss core reinforced by nano‐SiO 29Numerical evaluation of the effect of air inlet and outlet cross-sections of a lithium-ion battery pack in an air-cooled thermal management system37High pressure studies of transition metal oxides5The effects of pressure on the lattice of the rare-earth-based perovskite-type oxides SmAlO3 and NdAlO38Adsorption of O2 molecule on the transition metals (TM(II) = Sc2+, Ti2+, V2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) porphyrins induced carbon nanocone (TM(II)PCNC)12Synthesis, structure, and magnetism in the ferromagnet La 3 MnAs 5 : Well-separated spin chains coupled via itinerant electrons28Ground-state structures, electronic structure, transport properties and optical properties of Ca-based anti-Ruddlesden-Popper phase oxide perovskites8Computerized Prediction of Perovskite Performance Using Deep Learning2Cationic pair substitution in LaAlO 3 :Mn 4+ for octahedral-tilting-dependent zero-phonon line15Numerical modeling for efficacy of nanomaterial on acceleration of phase change process0Progress and opportunities in additive manufacturing of electrically conductive polymer composites114Simulation of ferrofluid behavior under the efficacy of magnetic field through a porous complex container3Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO3 (X=Ag, Cs, Hf) perovskites20Investigation of Crystal Structure, Raman Spectroscopy and Magnetoelectric Properties of La-Zn Substituted Oriented M-Type Hexagonal Barium Ferrites0Machine-learning-assisted discovery of boron-doped graphene with high work function as an anode material for Li/Na/K-ion batteries22Probing the physical properties for prospective high energy applications of QMnF 3 (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory18Second-order Jahn–Teller effect induced high-temperature ferroelectricity in two-dimensional NbO 2 X (X = I, Br)3Solitary wave dynamics of thin-film ferroelectric material equation25Investigation of mechanical response of CH3NH3GeIxBr3-x perovskite, under tensile stress, in the solar application for various climate changes via molecular dynamics simulation0Stability of the Pb divalent state in insulating and metallic PbCr O 312RETRACTED: First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials38Preparation of hybrid conducting polymers blend nanocomposite for energy conversion using experimental data and TD-DFT/DMOl3 computations34Lithium-based perovskites materials for photovoltaic solar cell and protective rays window applications: a first-principle calculations30Analysis of XGaO3 (X = Ba and Cs) cubic based perovskite materials for photocatalytic water splitting applications: a DFT study72In silico investigation of metalophthalocyanine substituted in carbon nanocones (TM-PhCCNC, TM= Sc2+, Cr2+, Fe2+and Zn2+) as a promising sensor for detecting N2O gas involved in Covid-199The Microstructure and Properties of Ni-Si-La2O3 Coatings Deposited on 304 Stainless Steel by Microwave Cladding14Quantum Chemical Study the Removal of Acetone by Using the Pristine and Si-doped C2N Monolayer4Nickel Slag/Laterite Soil and Nickel Slag/Iron Sand Nanocomposites: Structural, Optical, and Electromagnetic Absorption Properties16Structural, piezoelectric and ferroelectric analysis of 0.96Bi0.5Na0.5TiO3-0.06BaTiO3: xwt%MnO2 ceramics for high-tech applications16The entropy generation analysis of a pin–fin heatsink with Fe3O4 ferrofluid coolant and considering four different pin–fin shapes (circular, square, rhumbas, and triangular) in the presence of the magnetic field7RETRACTED: Fabrication of polypyrrole gas sensor for detection of NH3 using an oxidizing agent and pyrrole combinations: Studies and characterizations30Novel study of perovskite materials and the use of biomaterials to further solar cell application in the built environment: A molecular dynamic study53Designing and Analysing a PV/Battery System via New Resilience Indicators4Investigation for improvement of discharging rate within a renewable energy storage system with adding nano-powders4Structural and physical properties of Sr‐based 3 d –5 d double perovskites of Sr 2 Fe 0.5 Hf 1.5 O 6−δ oxides4Bimetallic Organic Frameworks of High Piezovoltage for Sono‐Piezo Dynamic Therapy84Investigation of structural, electronic, mechanical, optical and hydrogen storage properties of cobalt-based hydride-perovskites XCoH3 (X = In, Mn, Sr, Sn, Cd) for hydrogen storage application86Unusual Behavior of Magnetic Coercive Fields with Temperature and Applied Field in La-Doped BiFeO3 Ceramics9The comparative investigations of structural, optoelectronic, and mechanical properties of AgBeX3 (X = F and Cl) metal halide-perovskites for prospective energy applications utilizing DFT approach62The impact of sintering temperature on structural properties, optical and dielectric parameters under photon energy of Ni0.6Cd0.4FeAl0.5Cu0.5O4 for optoelectronic devices6Investigation of Properties and Application of Magneto Electro Elastic Materials and Analysis of Piezoelectric Smart Shells6Effect of growth temperature on self-rectifying BaTiO3/ZnO heterojunction for high-density crossbar arrays and neuromorphic computing29A generalized trial equation scheme: A tool for solving thin films constructed from the ferroelectric materials13Effect of ferromagnetic cobalt on characteristics of coercive Aluminium substituted BaFe11.5Al0.5O19 hexaferrites11Density Functional Theory Computation of the Electronic, Elastic, Phonon, X-ray Spectroscopy, and the Optoelectronic Properties of CsXI3(X: Si, Ge, Sn) Halide Perovskite Materials6Electronic, optical, phonon properties, elastic, and the hydrogen storage density of CsXBr3 (X: Be, Mg, Ca) perovskites: Ab-initio calculations and molecular dynamic (MD) simulation29Improvement of leakage, magnetic and magnetodielectric properties in cobalt doped gallium ferrite4RETRACTED: Applying a transformation-based method to extract optical traveling waves from the Kundu–Mukherjee–Naskar equation14High-entropic relaxor ferroelectric perovskites ceramics with A-site modification for energy storage applications29Electrical performance and conductive mechanism of xLaCoO3-(1-x)Ba0.98Ca0.02Ti0.96Sn0.04O3 ceramics with NTC effect via chemical modification7Ab Initio Study of the Effects of d-Block Metal (Mn, Re, Tc) Encapsulation on the Electronic, Phonon, Thermodynamic, and Gravimetric Hydrogen Capacity of BaXH4 Hydride Perovskites10Linking stability with molecular geometries of perovskites and lanthanide richness using machine learning methods16Enhanced structural, optical, dielectric, and electrical properties of CoFe2O4 nanostructures: Effect of variation of citric acid concentration19Investigation of crystal structure, Raman spectroscopy and magnetic properties of La-Zn substituted oriented M-type hexagonal barium ferrites33Diffuse Ferroelectricity and Atypical Magnetism in Quadruple Perovskite Oxide Bi2/3Sr1.5Ba1.5 Ti4O120High magnetoelectric coupling in piezoelectric modified BNT and magnetic NZFO particulate composite10Improvements in dielectric, electrical and magnetic contributions in Ca0.5Co0.5CrxFe2-xO4 spinel ferrites by the substitution of Cr3+ ions27Anomalous metallic conductivity and short-range ferromagnetic correlation in high-pressure synthesized pyrochlore0Phase evolution, defect chemistry, and electrical properties of Na0.5Bi0.5TiO3-BiNi0.5Ti0.5O3 solid solutions7High-Pressure Synthesis of Semiconducting PbCu3Mn4O12 with Near-Room-Temperature Ferrimagnetic Order4Accelerated Design for Perovskite-Oxide-Based Photocatalysts Using Machine Learning Techniques18Doping-Induced piezoelectricity in Ba2Nb2-xFexO6-δ double perovskite oxides for efficient hydrogen peroxide production via piezocatalysis in pure water9Molecular dynamics simulation, spectroscopy characterization and properties testing of high-titanium CaO-SiO2-10 wt%MgO-13 wt%Al2O3-4 wt%FeO-40 wt%TiO2 slag melts15Magnetic‐Field Controllable Displacement‐Type Ferroelectricity Driven by Off‐Center Fe2+ Ions in CaFe3Ti4O12 Perovskite11Producing Freestanding Single-Crystal BaTiO3 Films through Full-Solution Deposition3The fractional solitary wave profiles and dynamical insights with chaos analysis and sensitivity demonstration21Chiral Mesostructure‐Induced Ferroelectricity and Photoelectric Chiral Anisotropy of MnWO41Optimised structural, electronic, optical and mechanical properties of SrTiO 3-x H x for photovoltaic applications: a DFT insight21Computational study of thin films made from the ferroelectric materials with Paul Painlevé approach and expansion and variational methods6Strategies for obtaining CaMn3Ti4O12-related materials and enhancing intrinsic dielectric constant of such A-site-ordered quadruple perovskites0Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO3 with combined first-principle-based approach and phase-field model6The role of urban food street stakeholders in sustainable tourism: Case study of Bangkok, Thailand5Sliding ferroelectricity in two-dimensional materials and device applications30Creation of Piezoelectricity in Quadruple Perovskite Oxides by Harnessing Cation Defects and Their Application in Piezo-Photocatalysis40Realization of Intrinsic Colossal Magnetoresistance in Pb(Pb1/3Hg2/3)3Mn4O12: An A Site-Ordered Quadruple Perovskite Oxide15High-pressure synthesis and research progress of multi-order perovskite oxides3Research progress of polarized perovskite type ferroelectric materials for photocatalytic hydrogen production14A First Principles Quantum Analysis to Tune the Essential Physical Properties of CsTaO3 Through Sulfur, Selenium Doping, and Oxygen Vacancy: Prospects for Optoelectronic Devices9Theoretical investigations on the structural, elastic, electronic, and magnetic properties of cubic SrXO3 (X = V, Ru) perovskites1Anionic Strategy-Modulated Magnetic Ordering in Super-elongated Multiferroic Epitaxial Films6Exploring the impact of Cl and Br doping on the key physical properties of CsTaO3 for optoelectronic and thermoelectric applications6Correlation of Structural Properties and Ferroelectricity in Cobalt and Iron Co‐Doped Aurivillius Ceramics Based on Rietveld Refinement Analysis4A Lipopolysaccharide-Directed Piezoelectric Sonosensitizer for Addressing Deep Periodontal Pocket Infections14Pressure calibrations of high-pressure large-volume presses at HPSTAR2Progress in chiral organic ferroelectrics5Tm 3+ -mediated energy bridge in lead-free double perovskites: suppressing multiphonon relaxation for multifunctional photonic applications3Ferroelectric materials in rechargeable batteries5Robust neuromorphic memristors with reconfigurable light-electric control ferroelectric polarization based on epitaxial LiNbO3 films2Stabilization of high-pressure metastable states by chemical approaches0High-Pressure Synthesis and Structural Instability of A-Site-Ordered Quadruple Perovskite LaHg 3 Ti 4 O 12 + δ1LaHg 3 Mn 4 O 12 : An A-Site Nonmagnetic Quadruple Perovskite Oxide with Enhanced Half-Metallic Performances1Two-Dimensional Ferroelectric Materials Enable Controllable Electrocatalysis2Phase evolution, microstructure and antibacterial behavior of Sol–Gel derived BiFeO3 and Co-substituted BiFeO3 nanoparticles1Oxygen Vacancy‐Engineered CaCu 3 Ti 4 O 12 Nanocatalyst for Piezoelectrically Driven Cascade Apoptosis/Cuproptosis/Ferroptosis Therapy1Discovery of an Ideal HgO 12 Icosahedron and Magnetodielectric Coupling in HgCu 3 Ti 4 O 120Engineering functional perovskite and pyrochlore complex oxide catalysts0High-entropy strategy for enhancing energy storage performance of perovskite-based lead-free ferroelectric ceramics: From materials design to multi-scale synergistic modification0High-Pressure Synthesis of SrCu3Mn4O12: A Room-Temperature Ferrimagnetic Semiconductor with Spin-Polarized Electronic Structure0

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