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RESEARCH PAPER · Annual Review of Condensed Matter Physics · 2021

Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles

Philippe Ghosez, Javier Junquera

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Modeling of Ferroelectric Oxide Perovskites: From First to Second PrinciplesOriginalThe effect of composition on phonon softening in ABO 3 -type perovskites: DFT modelling13Distinctive Nb–O hybridization at domain walls in orthorhombic KNbO3 ferroelectric perovskite7Translational Covariance of Flexoelectricity at Ferroelectric Domain Walls13Designing orbital and charge ordering multiferroics by superlattice strategy and strain engineering7Magnetization reversal of perpendicular magnetic anisotropy regulated by ferroelectric polarization in CoFe 3 N/BaTiO 3 heterostructures: first-principles calculations6Machine learning interatomic potential for molecular dynamics simulation of the ferroelectric KNb O 3 perovskite33Ferroelectric polycrystals: Structural and microstructural levers for property-engineering via domain-wall dynamics87Material, Device and Circuit-Compatible Modeling of Ferroelectric Devices1A review on different theoretical models of electrocaloric effect for refrigeration17Spontaneous polarization and pyroelectric coefficient of lithium niobate and lithium tantalate determined from crystal structure data21Displacive phase transitions in infinite-layer nickelates from first- and second-principles calculations7Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results2Role of heat dissipation in polarization switching of ferroelectrics6Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO3 and KNbO3 Studied with Density Functional Theory11Effective gyration of polar vortex arrays controlled by high orbital angular momentum of light5Ferroelectric phases and phase transitions in CsGeBr3 induced by mechanical load9Exploring ferroelectric and photovoltaic attributes of Pna21-LaWN3: A first-principles approach9Lattice-distortion couplings in antiferroelectric perovskite AgNbO 3 and comparison with PbZrO 35Finite-temperature properties of the antiferroelectric perovskite PbZrO 3 from a deep-learning interatomic potential22Latent Electronic (Anti-)Ferroelectricity in BiNiO 35Active learning-based automated construction of Hamiltonian for structural phase transitions: a case study on BaTiO30Polar charge density wave in a superconductor with crystallographic chirality5Ion Identification and Ultralow Concentration Sensing with Liquid Flexoelectricity2Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO3 with combined first-principle-based approach and phase-field model6Dopant-induced modulation of ferroelectricity in perovskite nitride LaWN 33Collective behavior in intrinsic polarization switching of PbTiO3 and Pb(Zr,Ti)O37Application of Phase Transition-Induced Negative Differential Resistance in Bifeo3/La0.7sr0.3mno3 Heterojunction-Based Resistive Switching Memory Devices for Neural Networks0Lattice dynamics of the ferroelectric Li 2 Ge 7 O 15 crystal0Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study15The anti-distortive polaron as an alternative mechanism for lattice-mediated charge trapping11Combining intrinsic and sliding-induced polarizations for multistates in two-dimensional ferroelectrics10Raman Spectroscopy and DFT Study of Spin‐Reorientation Transition in the Nickel‐Cobalt Orthoborates3Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films12A review of progress in theoretical modeling of polarization dynamics in ferroelectric materials6Active learning of effective Hamiltonian for super-large-scale atomic structures20Representing Born effective charges with equivariant graph convolutional neural networks16Phonon anomalies within the polar charge density wave phase of the structurally chiral superconductor Mo 3 Al 2 C3Structurally triggered orbital and charge orderings in TlMnO 3 and related compounds4Ferroelectric materials toward next-generation electromechanical technologies142Designing nonrelativistic spin splitting in oxide perovskites7Structural and dielectric properties of BaTiO3 nanoparticles1Materials informatics: A review of AI and machine learning tools, platforms, data repositories, and applications to architectured porous materials41Two-Dimensional Electron Gases Formed in Strain-Engineered Ferroelectric SrTiO3 Thin Films1Role of long-range dipolar interactions in the simulation of the properties of polar crystals using effective atomic potentials6Ferroelectric properties and topological polar textures of PbTiO 3 from a second-principles open-source interatomic potential4Mechanism analysis of phase-change-induced negative differential resistance in BiFeO₃/La₀.₇Sr₀.₃MnO₃ heterojunction-based resistive switching memory devices0Efficient local atomic cluster expansion for BaTiO 3 close to equilibrium1Machine learning-enabled atomistic insights into phase boundary engineering of solid-solution ferroelectrics3Finite-temperature properties and the hidden ferroelectric R 3 c phase of bulk CaTiO 3 from second principles3Exploring phase transition pathways in benzene crystals using the artificial force-induced reaction method with general AMBER force fields0Intertwined Swirling Polarization States in BaTiO 3 with Embedded BaZrO 3 Nanoregions1Switchable Topological Polar Textures in Freestanding Ultrathin Ferroelectric Oxides0Multifunctional properties of Mn-doped InP: Unveiling ferroelectric, ferromagnetic, and magnetoelectric behaviors0Electrical Switching of Strain Gradients and 90° Domain Walls via Hidden Polar-Acoustic Coupling in PbTiO 30Theory of central peak and acoustic anomaly in cubic BaTiO 3 close to ferroelectric transition0Disentangling the discrepancy between theoretical and experimental Curie temperatures in ferroelectric PbTiO$_3$0Phonon dynamics framework for large-scale atomistic simulation0Perpendicular switching of polarization in layered ferroelectrics1Molecular dynamics study of ferroelectric switching mechanisms in monodomain and 180° domain walls of BaTiO3 and PbTiO30

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  2. Distinctive Nb–O hybridization at domain walls in orthorhombic KNbO3 ferroelectric perovskite

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  3. Translational Covariance of Flexoelectricity at Ferroelectric Domain Walls

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  4. Designing orbital and charge ordering multiferroics by superlattice strategy and strain engineering

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  5. Magnetization reversal of perpendicular magnetic anisotropy regulated by ferroelectric polarization in CoFe 3 N/BaTiO 3 heterostructures: first-principles calculations

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  6. Machine learning interatomic potential for molecular dynamics simulation of the ferroelectric KNb O 3 perovskite

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  8. Material, Device and Circuit-Compatible Modeling of Ferroelectric Devices

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  10. Spontaneous polarization and pyroelectric coefficient of lithium niobate and lithium tantalate determined from crystal structure data

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  11. Displacive phase transitions in infinite-layer nickelates from first- and second-principles calculations

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  12. Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results

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  13. Role of heat dissipation in polarization switching of ferroelectrics

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  14. Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO3 and KNbO3 Studied with Density Functional Theory

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  15. Effective gyration of polar vortex arrays controlled by high orbital angular momentum of light

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  16. Ferroelectric phases and phase transitions in CsGeBr3 induced by mechanical load

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  18. Lattice-distortion couplings in antiferroelectric perovskite AgNbO 3 and comparison with PbZrO 3

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  19. Finite-temperature properties of the antiferroelectric perovskite PbZrO 3 from a deep-learning interatomic potential

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