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RESEARCH PAPER · Physical review. B./Physical review. B · 2016

Ferroelectricity in corundum derivatives

Meng Ye, David Vanderbilt

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Ferroelectricity in corundum derivativesOriginalFirst-principles study of magnetoelectric effects and ferroelectricity in complex oxides1Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb62Room Temperature Magnetically Ordered Polar Corundum GaFeO 3 Displaying Magnetoelectric Coupling46Single crystal growth of Mn 4 Nb 2 O 9 and its structure-magnetic coupling23Domain walls and ferroelectric reversal in corundum derivatives15Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN368Ferroelectricity, Antiferroelectricity, and Ultrathin 2D Electron/Hole Gas in Multifunctional Monolayer MXene292Polar Magnets in Double Corundum Oxides60Magnetostriction-polarization coupling in multiferroic Mn2MnWO661Multiferroic properties of exotic double perovskite A2BB' O64Predicted bulk photovoltaic effect in hydrogenated Zintl compounds23Structural prediction and theoretical characterization of Bi-Sb binaries: Spin-orbit coupling e↵ects3Structural variations and dielectric properties of (Bi1−xLax)2SiO5 ( 0≤x≤0.1 ): Polycrystallines synthesized by crystallization of Bi-Si-O and Bi-La-Si-O glasses18High-mobility field-effect transistor based on crystalline ZnSnO3 thin films9Discovering minimum energy pathways via distortion symmetry groups23Intrinsic multiferroicity in two-dimensional VOCl 2 monolayers98Thin-film stabilization of LiNbO3-type ZnSnO3 and MgSnO3 by molecular-beam epitaxy33Reversible Structural Transformation between Polar Polymorphs of Li2GeTeO617Growth control of corundum-derivative MnSnO3 thin films by pulsed-laser deposition7Implementation of distortion symmetry for the nudged elastic band method with DiSPy7First-principles screening of ABO3 oxides with two magnetic sublattices3Universal A-Cation Splitting in LiNbO3-Type Structure Driven by Intrapositional Multivalent Coupling11Antisymmetry: Fundamentals and Applications13Large spin splittings due to the orbital degree of freedom and spin textures in a ferroelectric nitride perovskite32Prediction of Intrinsic Ferroelectricity and Large Piezoelectricity in Monolayer Arsenic Chalcogenides49Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets25DFT Approaches for Smart Materials with Ferroelectric Properties1Decoupled strain response of ferroic properties in a multiferroic VOCl2 monolayer21High-pressures study by Raman spectroscopy and DFT calculations of L-tyrosine hydrobromide crystal10First-principles study of the quasi-one-dimensional organic-inorganic hybrid perovskites (MV)AI3Cl2 ( MV=methylviologen ; A=Bi,Sb )6Possible existence of tristable polarization states in LiNbO3 under an open-circuit boundary condition4Robust Intrinsic Multiferroicity in a FeHfSe3 Layer8Quadratic magnetoelectric effect during field cooling in sputter grown Cr2O3 films1Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF53Methodological Approach to the High-Pressure Synthesis of Nonmagnetic Li2B4+B′6+O6 Oxides19Rashba spin splitting and anomalous spin textures in the bulk ferroelectric oxide perovskite KIO 323Designing new polar materials1High-Pressure Synthesis of Polar and Antiferromagnetic Mn2MnMoO68Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2WO6 from first principles6A New Cation‐Ordered Structure Type with Multiple Thermal Redistributions in Co2InSbO613A New Cation‐Ordered Structure Type with Multiple Thermal Redistributions in Co2InSbO60Multiferroic van der Waals heterostructure FeCl 2 / Sc 2 CO 2 : Nonvolatile electrically switchable electronic and spintronic properties84Fe3–xInSnxO6 (x = 0, 0.25, or 0.5): A Family of Corundum Derivatives with Sn-Induced Polarization and Above Room Temperature Antiferromagnetic Ordering5Multiferroicity in a Two-Dimensional Non-van der Waals Crystal of AgCr2X4 (X = S or Se)19Investigations of the structural, magnetic, mechanical, electronic and ferroelectric properties of Mn2MnWO6 double corundum oxide8Ferro-piezoelectricity in emerging Janus monolayer BMX 2 (M = Ga, In and X = S, Se): ab initio investigations38The Ni 4− x Co x Nb 2 O 9 phase diagram: from magnetization reversal to linear magnetoelectricity7Magnetic phase transition and variation in physical properties of Mn2MnB′O6 (B′ = Mo, Sb) via strain engineering2New insights in the oxidation behavior of (FeCoCrNi)94Al4Ti2Si high entropy alloys at 1100 °C47Multiferroicity in 2D MSX 2 (M = Nb and Zr; X = Cl, Br, and I)6Origin of Multiferroism in VOX2 (X = Cl, Br, I) Monolayers0Ferroelectricity in oxygen-terminated two-dimensional carbides of lanthanide elements5Multiferroic kinks and spin-flop transition in Ni2InSbO6 from first principles1Ni4Nb1.8W0.1Ti0.1O9: Stabilization of the I-Type Ni4Nb2O9 Structure and First Magnetic Study of This Corundum-like Compound0Universal Polar Instability in Highly Orthorhombic Perovskites6A computational and Raman spectroscopic study of successive phase transitions in Co 3 TeO 6 under high pressure and high temperature1Modeling of magnetic properties of A2BB′O6 compounds using ab initio and Monte Carlo methods0Ferroelectric LiNbO 3 under finite electric displacement fields: Field-induced free-energy behaviors and structural phase transition0Strain engineering of optoelectronic and ferroelectric properties in R 3-phase Zn 3 TeO 6 : a first-principles study0Diffusion–Model–Driven Discovery of Ferroelectrics for Photocurrent Applications2

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  1. First-principles study of magnetoelectric effects and ferroelectricity in complex oxides

    PhDT · 2016-01-01

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  2. Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb

    Physical review. B./Physical review. B · 2016-10-18

    Sobhit Singh, Andrés Camilo Garcia-Castro, Irais Valencia-Jaime, Francisco Muñoz, Aldo Humberto Romero

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  3. Room Temperature Magnetically Ordered Polar Corundum GaFeO 3 Displaying Magnetoelectric Coupling

    Journal of the American Chemical Society · 2016-12-24

    Hongjun Niu, Michael J. Pitcher, Alex J. Corkett, Sanliang Ling, Pranab Mandal, Marco Zanella, Karl Dawson, Plamen S. Stamenov, Dmitry Batuk, Artem M. Abakumov, Craig L. Bull, Ronald I. Smith, Claire A. Murray, Sarah J. Day, Ben Slater, Furio Corà, John B. Claridge, Matthew J. Rosseinsky

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  4. Single crystal growth of Mn 4 Nb 2 O 9 and its structure-magnetic coupling

    RSC Advances · 2017-01-01

    Yiming Cao, Maolin Xiang, Zhenjie Feng, Baojuan Kang, Jincang Zhang, Nicolas Guiblin, Wei Li Ren, Brahim Dkhil, Shixun Cao

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  5. Domain walls and ferroelectric reversal in corundum derivatives

    Physical review. B./Physical review. B · 2017-01-10

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  6. Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN3

    Physical review. B./Physical review. B · 2017-01-26

    Yue‐Wen Fang, Craig A. J. Fisher, Akihide Kuwabara, Xin-Wei Shen, T. Ogawa, Hiroki Moriwake, Rong Huang, Chun‐Gang Duan

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  7. Ferroelectricity, Antiferroelectricity, and Ultrathin 2D Electron/Hole Gas in Multifunctional Monolayer MXene

    Nano Letters · 2017-04-05

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  8. Polar Magnets in Double Corundum Oxides

    Chemistry of Materials · 2017-06-11

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  9. Magnetostriction-polarization coupling in multiferroic Mn2MnWO6

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    Man‐Rong Li, Emma E. McCabe, Peter W. Stephens, Mark Croft, Liam F. Collins, Sergei V. Kalinin, Zheng Deng, M. Retuerto, Arnab Sen Gupta, Haricharan Padmanabhan, Venkatraman Gopalan, Christoph P. Grams, J. Hemberger, Fabio Orlandi, Pascal Manuel, Wen-Min Li, Jin Chang-Qing, David Walker, M. Greenblatt

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  10. Multiferroic properties of exotic double perovskite A2BB' O6

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  11. Predicted bulk photovoltaic effect in hydrogenated Zintl compounds

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  12. Structural prediction and theoretical characterization of Bi-Sb binaries: Spin-orbit coupling e↵ects

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  13. Structural variations and dielectric properties of (Bi1−xLax)2SiO5 ( 0≤x≤0.1 ): Polycrystallines synthesized by crystallization of Bi-Si-O and Bi-La-Si-O glasses

    Physical Review Materials · 2018-04-17

    Hiroki Taniguchi, Shingo Tatewaki, Shintaro Yasui, Yasuhiro Fujii, Jun‐ichi Yamaura, Ichiro Terasaki

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  14. High-mobility field-effect transistor based on crystalline ZnSnO3 thin films

    AIP Advances · 2018-05-01

    Hiroya Minato, Kohei Fujiwara, Atsushi Tsukazaki

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  15. Discovering minimum energy pathways via distortion symmetry groups

    Physical review. B./Physical review. B · 2018-08-06

    Jason M. Munro, Hirofumi Akamatsu, Haricharan Padmanabhan, Vincent S. Liu, Yin Shi, Long‐Qing Chen, Brian K. VanLeeuwen, Ismaïla Dabo, Venkatraman Gopalan

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  16. Intrinsic multiferroicity in two-dimensional VOCl 2 monolayers

    Nanoscale · 2018-12-07

    Haoqiang Ai, Xiaohan Song, Siyun Qi, Weifeng Li, Mingwen Zhao

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  17. Thin-film stabilization of LiNbO3-type ZnSnO3 and MgSnO3 by molecular-beam epitaxy

    APL Materials · 2018-12-12

    Kohei Fujiwara, Hiroya Minato, Junichi Shiogai, Akihito Kumamoto, Naoya Shibata, Atsushi Tsukazaki

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  18. Reversible Structural Transformation between Polar Polymorphs of Li2GeTeO6

    Inorganic Chemistry · 2019-01-04

    Mei-Huan Zhao, Wei Wang, Yifeng Han, Xueli Xu, Zhigao Sheng, Yaojin Wang, Meixia Wu, Christoph P. Grams, J. Hemberger, David Walker, M. Greenblatt, Man‐Rong Li

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  19. Growth control of corundum-derivative MnSnO3 thin films by pulsed-laser deposition

    AIP Advances · 2019-03-01

    Kei Miura, Kohei Fujiwara, Atsushi Tsukazaki

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  20. Implementation of distortion symmetry for the nudged elastic band method with DiSPy

    npj Computational Materials · 2019-04-23

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  21. First-principles screening of ABO3 oxides with two magnetic sublattices

    Physical Review Materials · 2019-06-10

    Hong Jian Zhao, L. Bellaïche, Jorge Íñiguez

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  22. Universal A-Cation Splitting in LiNbO3-Type Structure Driven by Intrapositional Multivalent Coupling

    Journal of the American Chemical Society · 2020-03-27

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  23. Antisymmetry: Fundamentals and Applications

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  24. Large spin splittings due to the orbital degree of freedom and spin textures in a ferroelectric nitride perovskite

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  25. Prediction of Intrinsic Ferroelectricity and Large Piezoelectricity in Monolayer Arsenic Chalcogenides

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  26. Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets

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  27. DFT Approaches for Smart Materials with Ferroelectric Properties

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  28. Decoupled strain response of ferroic properties in a multiferroic VOCl2 monolayer

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  29. High-pressures study by Raman spectroscopy and DFT calculations of L-tyrosine hydrobromide crystal

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  30. First-principles study of the quasi-one-dimensional organic-inorganic hybrid perovskites (MV)AI3Cl2 ( MV=methylviologen ; A=Bi,Sb )

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  31. Possible existence of tristable polarization states in LiNbO3 under an open-circuit boundary condition

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  32. Robust Intrinsic Multiferroicity in a FeHfSe3 Layer

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  33. Quadratic magnetoelectric effect during field cooling in sputter grown Cr2O3 films

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  34. Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF5

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  35. Methodological Approach to the High-Pressure Synthesis of Nonmagnetic Li2B4+B′6+O6 Oxides

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  36. Rashba spin splitting and anomalous spin textures in the bulk ferroelectric oxide perovskite KIO 3

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  37. Designing new polar materials

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  38. High-Pressure Synthesis of Polar and Antiferromagnetic Mn2MnMoO6

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  39. Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2WO6 from first principles

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  40. A New Cation‐Ordered Structure Type with Multiple Thermal Redistributions in Co2InSbO6

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  41. A New Cation‐Ordered Structure Type with Multiple Thermal Redistributions in Co2InSbO6

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  42. Multiferroic van der Waals heterostructure FeCl 2 / Sc 2 CO 2 : Nonvolatile electrically switchable electronic and spintronic properties

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  43. Fe3–xInSnxO6 (x = 0, 0.25, or 0.5): A Family of Corundum Derivatives with Sn-Induced Polarization and Above Room Temperature Antiferromagnetic Ordering

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  44. Multiferroicity in a Two-Dimensional Non-van der Waals Crystal of AgCr2X4 (X = S or Se)

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  45. Investigations of the structural, magnetic, mechanical, electronic and ferroelectric properties of Mn2MnWO6 double corundum oxide

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  46. Ferro-piezoelectricity in emerging Janus monolayer BMX 2 (M = Ga, In and X = S, Se): ab initio investigations

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  47. The Ni 4− x Co x Nb 2 O 9 phase diagram: from magnetization reversal to linear magnetoelectricity

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  48. Magnetic phase transition and variation in physical properties of Mn2MnB′O6 (B′ = Mo, Sb) via strain engineering

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  50. Multiferroicity in 2D MSX 2 (M = Nb and Zr; X = Cl, Br, and I)

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