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RESEARCH PAPER · Physical review. B./Physical review. B · 2018

High-throughput first-principles search for new ferroelectrics

Kevin F. Garrity

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High-throughput first-principles search for new ferroelectricsOriginal[Early melena in newborn infants in high-risk pregnancy].0Surveying polar materials in the Inorganic Crystal Structure Database to identify emerging structure types11Variation of contact resonance frequency during domain switching in PFM measurements for ferroelectric materials22An automatically curated first-principles database of ferroelectrics69Generation of low-symmetry perovskite structures for ab initio computation15Search for Ferroelectric Binary Oxides: Chemical and Structural Space Exploration Guided by Group Theory and Computations20Dependence of the Appearance of Crystal Acentricity on the Chemical Composition of Complex Inorganic Compounds and the Prediction of New Thiosilicates and Thiophosphates2High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses127Ferroelectricity of Ca9Fe(PO4)7 and Ca9Mn(PO4)7 ceramics with polar whitlockite-type crystal structure2Searching for New Ferroelectric Materials Using High-Throughput Databases: An Experimental Perspective on BiAlO 3 and BiInO 327Exploring the A2BX3 Family for New Functional Materials Using Crystallographic Database Mining and First-Principles Calculations5Beyond Expectation: Advanced Materials Design, Synthesis, and Processing to Enable Novel Ferroelectric Properties and Applications1Inverse design of compounds that have simultaneously ferroelectric and Rashba cofunctionality39Role of Si Doping in Reducing Coercive Fields for Ferroelectric Switching in HfO250Identifying alternative ferroelectric materials beyond Hf(Zr)O23Two-dimensional ferroelectric metal for electrocatalysis46Microscopic mechanisms behind hyperferroelectricity18Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures25Accelerated Discovery of the Valley-Polarized Quantum Anomalous Hall Effect in MXenes31Developing new antiferroelectric and ferroelectric oxides and chalcogenides within the A2BX3 family10Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles60Thin‐Film Ferroelectrics167High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds14High-Throughput Inverse Design for 2D Ferroelectric Rashba Semiconductors42Ferroaxial Transitions in Glaserite-type Compounds: Database Screening, Phonon Calculations, and Experimental Verification24Machine learning-based discovery of vibrationally stable materials13Electronic and mechanical properties of ScXI (X=S,Se) monolayers and their heterostructures14Two-dimensional ferroelectrics from high throughput computational screening62Local phase structure evolution and ferroelectric response in novel Bi-layered structure relaxor BaBi2Ta2O9 ceramic1Accelerated search for new ferroelectric materials17A Unifying Perspective of Common Motifs That Occur across Disparate Classes of Materials Harboring Displacive Phase Transitions19Computationally-driven discovery of second harmonic generation in EuBa 3 (B 3 O 6 ) 3 through inversion symmetry breaking4Reaching the Potential of Ferroelectric Photovoltaics19Candidate ferroelectrics via ab initio high-throughput screening of polar materials26Accelerating ferroelectric materials discovery through high-throughput first-principles screening and experimental validation3Unveiling the electronic, optical, thermoelectric, and magnetic properties of novel Ba2GdMO6 (M = Pa, Ta) via DFT calculation8Investigation of optoelectronic and magnetic properties of novel Ba2UXO6 (X = Co, Mn) double perovskites: For ecological advance energy applications10Impact of high electric fields on coupled PVDF nanodots: amplified piezoelectric and ferroelectric properties for nanogenerators and memory devices applications9Utilizing symmetry operations for high-throughput ferroelectric materials discovery1Symmetry Strategy for Rapid Discovery of Abundant Fractional Quantum Ferroelectrics28A statistical study on factors influencing piezoelectric properties of upside-down composites towards machine learning-driven development for recycling5Using GNN property predictors as molecule generators35Ferroelectricity of wurtzite Be1−xMgxO from first-principles calculation0Computational exploration of novel polar oxides: From composition selection to crystal structure prediction1Ferroelectric LiNbO 3 under finite electric displacement fields: Field-induced free-energy behaviors and structural phase transition0Data-driven and machine learning-assisted research on ferroelectric materials0A-site dependent metastable polar phases from polarization compatible octahedral rotations in perovskite AZrO3 (A = Ca, Sr)1A First-Principles Analysis of Metal Fluorides with Polar Crystal Structures as Candidates for New Ferroelectric Materials0Stability, Electronic Structure and Ferroelectric Switching of Wurtzite KMgSb0First-principles exploration of potential ferroelectric materials using pseudosymmetry-guided switching pathways0

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  1. [Early melena in newborn infants in high-risk pregnancy].

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    Stefano Cianci, G Santagelo, G Benfatto, Andrea Sorbello, N Maccarrone

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  2. Surveying polar materials in the Inorganic Crystal Structure Database to identify emerging structure types

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  3. Variation of contact resonance frequency during domain switching in PFM measurements for ferroelectric materials

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  4. An automatically curated first-principles database of ferroelectrics

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  5. Generation of low-symmetry perovskite structures for ab initio computation

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  6. Search for Ferroelectric Binary Oxides: Chemical and Structural Space Exploration Guided by Group Theory and Computations

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  7. Dependence of the Appearance of Crystal Acentricity on the Chemical Composition of Complex Inorganic Compounds and the Prediction of New Thiosilicates and Thiophosphates

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  8. High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses

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  9. Ferroelectricity of Ca9Fe(PO4)7 and Ca9Mn(PO4)7 ceramics with polar whitlockite-type crystal structure

    Cumhuriyet Science Journal · 2020-06-25

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  10. Searching for New Ferroelectric Materials Using High-Throughput Databases: An Experimental Perspective on BiAlO 3 and BiInO 3

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  11. Exploring the A2BX3 Family for New Functional Materials Using Crystallographic Database Mining and First-Principles Calculations

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  12. Beyond Expectation: Advanced Materials Design, Synthesis, and Processing to Enable Novel Ferroelectric Properties and Applications

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  13. Inverse design of compounds that have simultaneously ferroelectric and Rashba cofunctionality

    Physical review. B./Physical review. B · 2020-10-14

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  14. Role of Si Doping in Reducing Coercive Fields for Ferroelectric Switching in HfO2

    Physical Review Applied · 2020-12-03

    Hyemi Yang, Hyun‐Jae Lee, Jinhyeong Jo, Chang‐Hoon Kim, Jun Hee Lee

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  15. Identifying alternative ferroelectric materials beyond Hf(Zr)O2

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  16. Two-dimensional ferroelectric metal for electrocatalysis

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  17. Microscopic mechanisms behind hyperferroelectricity

    Physical review. B./Physical review. B · 2021-01-26

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  18. Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures

    Proceedings of the National Academy of Sciences · 2021-04-23

    Maxime Markov, Louis Alaerts, Henrique Pereira Coutada Miranda, Guido Petretto, Wei Chen, Janine George, Éric Bousquet, Philippe Ghosez, Gian‐Marco Rignanese, Geoffroy Hautier

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  19. Accelerated Discovery of the Valley-Polarized Quantum Anomalous Hall Effect in MXenes

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    Ranjan Kumar Barik, Abhishek Kumar Singh

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  20. Developing new antiferroelectric and ferroelectric oxides and chalcogenides within the A2BX3 family

    Journal of materials research/Pratt's guide to venture capital sources · 2021-10-28

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  21. Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles

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  22. Thin‐Film Ferroelectrics

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  23. High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds

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  24. High-Throughput Inverse Design for 2D Ferroelectric Rashba Semiconductors

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  25. Ferroaxial Transitions in Glaserite-type Compounds: Database Screening, Phonon Calculations, and Experimental Verification

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  29. Local phase structure evolution and ferroelectric response in novel Bi-layered structure relaxor BaBi2Ta2O9 ceramic

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  33. Reaching the Potential of Ferroelectric Photovoltaics

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  34. Candidate ferroelectrics via ab initio high-throughput screening of polar materials

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