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RESEARCH PAPER · Journal of the American Chemical Society · 2017

Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order

Joshua Young, Eun Ju Moon, Debangshu Mukherjee, Greg Stone, Venkatraman Gopalan, Nasim Alem, Steven J. May, James M. Rondinelli

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Polar Oxides without Inversion Symmetry through Vacancy and Chemical OrderOriginalIn Situ Observation of Oxygen Vacancy Dynamics and Ordering in the Epitaxial LaCoO3 System111Temperature and Eu2+-Doping Induced Phase Selection in NaAlSiO4 Polymorphs and the Controlled Yellow/Blue Emission95Melting of Oxygen Vacancy Order at Oxide–Heterostructure Interface28Theory and Neutrons Combine To Reveal a Family of Layered Perovskites without Inversion Symmetry47Nanoarchitectonics in dielectric/ferroelectric layered perovskites: from bulk 3D systems to 2D nanosheets62Engineering the oxygen coordination in digital superlattices6Inducing spontaneous electric polarizations in double perovskite iodide superlattices for ferroelectric photovoltaic materials10Intrinsic Triple Order in A‐site Columnar‐Ordered Quadruple Perovskites: Proof of Concept22Novel type of ferroelectricity in brownmillerite structures: A first-principles study18Multiferroism in Iron-Based Oxyfluoride Perovskites20Ionic tuning of cobaltites at the nanoscale47Hybrid Improper Ferroelectricity in (Sr,Ca) 3 Sn 2 O 7 and Beyond: Universal Relationship between Ferroelectric Transition Temperature and Tolerance Factor in n = 2 Ruddlesden–Popper Phases123Tetrahedral chain ordering and low dimensional magnetic lattice in a new brownmillerite Sr 2 ScFeO 52Reversible Structural Transformation between Polar Polymorphs of Li2GeTeO617Towards Oxide Electronics: a Roadmap314Atomic-resolution in-situ cooling study of oxygen vacancy ordering in La0.5Sr0.5CoO3−δ thin films22Competing Polar and Antipolar Structures in the Ruddlesden–Popper Layered Perovskite Li2SrNb2O740Deliberate Deficiencies: Expanding Electronic Function through Non-stoichiometry13Multiferroism Induced by Spontaneous Structural Ordering in Antiferromagnetic Iron Perovskites14Atomic occupancy mechanism in brownmillerite Ca 2 FeAlO 5 from a thermodynamic perspective24Surveying polar materials in the Inorganic Crystal Structure Database to identify emerging structure types11Diversity of structural phases and resulting control of properties in brownmillerite oxides: A first-principles study12Orientation control of oxygen vacancy channels in brownmillerite SrFeO2.524First principles investigations of structure, stability and electronic properties of polar Ca2Fe2O5(0 1 0) surfaces17Exploring the A2BX3 Family for New Functional Materials Using Crystallographic Database Mining and First-Principles Calculations5Stuffed Tridymite Structures: Synthesis, Structure, Second Harmonic Generation, Optical, and Multiferroic Properties14Calculated magnetic exchange interactions in brownmillerite Ca2Fe2O521Heteroanionic Ruddlesden-Popper ferroelectrics from anion order and octahedral tilts7Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF52Influence of the cation distribution, atomic substitution, and atomic vacancies on the physical properties of C o F e 2 O 4 and N i F e 2 O 4 spinel ferrites20Effect of an electric field on ferroelectric and piezoelectric properties of brownmillerite Ca2Al2O54Tunable ferroelectricity in oxygen-deficient perovskites with Grenier structure10Novel polar oxides with exceptional pyroelectric performance: doping-induced polar transition in Ba 6 Pb 3.2 (PO 4 ) 6 Cl 21Reduced dimensional ferroelectric domains and their characterization techniques21La doping adjusts the electromagnetic wave absorption capacity of brown-millerite Ca2Fe2O53Research progress of alkaline earth metal iron-based oxides as anodes for lithium-ion batteries14A correlated ferromagnetic polar metal by design48The electronic structure and magnetic properties of stable Sr2BB′O5 (B = Fe, Co, Ni and B′ = Co, Ni, Mn) with the brownmillerite structure0Informatics-Based Learning of Oxygen Vacancy Ordering Principles in Oxygen-Deficient Perovskites9Octahedral and Tetrahedral Coordination Influences the Ordering of Oxygen Vacancy Channels in SrCoO 2.5 and SrFeO 2.5 Thin Films2Proton Ordering Induces a Polar Structure in the Antiferromagnetic Solid Proton Conductor FeH6(PO4)32Switchable Polarization in an A-Site Deficient Perovskite through Vacancy and Cation Engineering3Asymmetric oxygen displacement-induced contrast modulation and multi-state ferroelectricity in distorted perovskite oxides1

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  1. In Situ Observation of Oxygen Vacancy Dynamics and Ordering in the Epitaxial LaCoO3 System

    ACS Nano · 2017-06-11

    Jae Hyuck Jang, Young‐Min Kim, Qian He, Rohan Mishra, Liang Qiao, Michael D. Biegalski, Andrew R. Lupini, Sokrates T. Pantelides, Stephen John Pennycook, Sergei V. Kalinin, Albina Y. Borisevich

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  2. Temperature and Eu2+-Doping Induced Phase Selection in NaAlSiO4 Polymorphs and the Controlled Yellow/Blue Emission

    Chemistry of Materials · 2017-07-07

    Ming Zhao, Zhiguo Xia, Мaxim S. Моlokeev, Lixin Ning, Quanlin Liu

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  3. Melting of Oxygen Vacancy Order at Oxide–Heterostructure Interface

    ACS Applied Materials & Interfaces · 2017-08-09

    Kei Hirai, Ryotaro Aso, Yusuke Ozaki, Daisuke Kan, Mitsutaka Haruta, Noriya Ichikawa, Hiroki Kurata, Yuichi Shimakawa

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  4. Theory and Neutrons Combine To Reveal a Family of Layered Perovskites without Inversion Symmetry

    Chemistry of Materials · 2017-10-05

    Tong Zhu, Toby Cohen, Alexandra S. Gibbs, Weiguo Zhang, P. Shiv Halasyamani, Michael A. Hayward, Nicole A. Benedek

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  5. Nanoarchitectonics in dielectric/ferroelectric layered perovskites: from bulk 3D systems to 2D nanosheets

    Dalton Transactions · 2017-11-22

    Minoru Osada, Takayoshi Sasaki

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  6. Engineering the oxygen coordination in digital superlattices

    APL Materials · 2017-12-01

    Seyoung Cook, Tassie K. Andersen, Hawoong Hong, R. A. Rosenberg, Laurence D. Marks, Dillon D. Fong

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  7. Inducing spontaneous electric polarizations in double perovskite iodide superlattices for ferroelectric photovoltaic materials

    Physical Review Materials · 2018-06-22

    Joshua Young, James M. Rondinelli

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  8. Intrinsic Triple Order in A‐site Columnar‐Ordered Quadruple Perovskites: Proof of Concept

    ChemPhysChem · 2018-06-25

    Alexei А. Belik, Dmitry D. Khalyavin, Lei Zhang, Yoshitaka Matsushita, Yoshio Katsuya, Masahiko Tanaka, Roger D. Johnson, Kazunari Yamaura

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  9. Novel type of ferroelectricity in brownmillerite structures: A first-principles study

    Physical Review Materials · 2018-08-07

    Hao Tian, Kuang Xiao-Yu, Ai-Jie Mao, Yurong Yang, Hongjun Xiang, Changsong Xu, S. Omid Sayedaghaee, Jorge Íñiguez, L. Bellaïche

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  10. Multiferroism in Iron-Based Oxyfluoride Perovskites

    Inorganic Chemistry · 2018-08-14

    Steven Hartman, Sung June Cho, Rohan Mishra

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  11. Ionic tuning of cobaltites at the nanoscale

    Physical Review Materials · 2018-10-03

    Dustin Allen Gilbert, Alexander J. Grutter, Peyton D. Murray, Rajesh V. Chopdekar, Alexander M. Kane, Aleksey L. Ionin, Michael S. Lee, Steven R. Spurgeon, Brian J. Kirby, Brian B. Maranville, Alpha T. N’Diaye, Apurva Mehta, Elke Arenholz, Kai Liu, Yayoi Takamura, J. A. Borchers

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  12. Hybrid Improper Ferroelectricity in (Sr,Ca) 3 Sn 2 O 7 and Beyond: Universal Relationship between Ferroelectric Transition Temperature and Tolerance Factor in n = 2 Ruddlesden–Popper Phases

    Journal of the American Chemical Society · 2018-10-23

    Suguru Yoshida, Hirofumi Akamatsu, Ryosuke Tsuji, Olivier Hernandez, Haricharan Padmanabhan, Arnab Sen Gupta, Alexandra S. Gibbs, Ko Mibu, Shunsuke Murai, James M. Rondinelli, Venkatraman Gopalan, Katsuhisa Tanaka, Koji Fujita

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  13. Tetrahedral chain ordering and low dimensional magnetic lattice in a new brownmillerite Sr 2 ScFeO 5

    Chemical Communications · 2019-01-01

    Sourav Marik, Bruno Gonano, Fabien Veillon, Y. Bréard, D. Pelloquin, V. Hardy, Guillaume Clet, J.M. Le Breton

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  14. 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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  15. Towards Oxide Electronics: a Roadmap

    Applied Surface Science · 2019-04-19

    Mariona Coll, J. Fontcuberta, Matthias Althammer, Manuel Bibès, Hans Boschker, A. Calleja, Guanglei Cheng, Mario Cuoco, Regina Dittmann, Brahim Dkhil, Ismail El Baggari, Marco Fanciulli, Ignasi Fina, Elvira M. C. Fortunato, Carlos Frontera, Shizυo Fujita, Vincent Garcia, Sebastian T. B. Goennenwein, C. G. Granqvist, Julie Grollier, R. Gross, Anders Hagfeldt, G. Herranz, K. Hono, Evert Pieter Houwman, Mark Huijben, Alexei Kalaboukhov, DAVID J. KEEBLE, Gertjan Koster, Lena Fitting Kourkoutis, Jeremy Levy, Mónica Lira‐Cantú, Judith L. MacManus‐Driscoll, J. Mannhart, Rodrigo Martins, Stephan Menzel, Thomas Mikolajick, Mari Napari, Minh D. Nguyen, G. Niklasson, Charles Paillard, Shrabani Panigrahi, Guus Rijnders, Florencio Sánchez, Pablo Sanchis, Simone Sanna, Darrell G. Schlom, Uwe Paul Schroeder, Kyle Shen, Anne Siemon, Matjaž Spreitzer, Hiroaki Sukegawa, R. Tamayo, Jeroen van den Brink, Nini Pryds, F. Miletto Granozio

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  16. Atomic-resolution in-situ cooling study of oxygen vacancy ordering in La0.5Sr0.5CoO3−δ thin films

    Applied Physics Letters · 2019-06-10

    Rui Xue, Robert F. Klie

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  17. Competing Polar and Antipolar Structures in the Ruddlesden–Popper Layered Perovskite Li2SrNb2O7

    Chemistry of Materials · 2019-06-12

    Ritesh Uppuluri, Hirofumi Akamatsu, Arnab Sen Gupta, Huaiyu Hugo Wang, Craig M. Brown, Kleyser Agueda Lopez, Nasim Alem, Venkatraman Gopalan, Thomas E. Mallouk

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  18. Deliberate Deficiencies: Expanding Electronic Function through Non-stoichiometry

    Matter · 2019-07-01

    James M. Rondinelli, Steven J. May

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  19. Multiferroism Induced by Spontaneous Structural Ordering in Antiferromagnetic Iron Perovskites

    Chemistry of Materials · 2019-07-17

    Xabier Martínez de Irujo-Labalde, Masato Goto, Esteban Urones‐Garrote, Ulises Amador, C. Ritter, Midori Amano Patiño, Anucha Koedtruad, Zhenhong Tan, Yuichi Shimakawa, Susana García‐Martín

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  20. Atomic occupancy mechanism in brownmillerite Ca 2 FeAlO 5 from a thermodynamic perspective

    Journal of the American Ceramic Society · 2019-07-25

    Yong Mei Tao, Wenqin Zhang, Neng Li, Fazhou Wang, Shuguang Hu

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

    Journal of Solid State Chemistry · 2019-11-05

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  22. Diversity of structural phases and resulting control of properties in brownmillerite oxides: A first-principles study

    Physical review. B./Physical review. B · 2019-12-26

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  23. Orientation control of oxygen vacancy channels in brownmillerite SrFeO2.5

    Physical Review Materials · 2020-01-10

    Muhammad Shahrukh Saleem, Cheng Song, Youdi Gu, Ruyi Chen, Muhammad Umer Fayaz, Yanmin Hao, Feng Pan

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  24. First principles investigations of structure, stability and electronic properties of polar Ca2Fe2O5(0 1 0) surfaces

    Applied Surface Science · 2020-05-31

    Aarti Shukla, N. K. S. Gaur, Prasenjit Ghosh

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

    The Journal of Physical Chemistry C · 2020-08-12

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  26. Stuffed Tridymite Structures: Synthesis, Structure, Second Harmonic Generation, Optical, and Multiferroic Properties

    Chemistry - A European Journal · 2020-11-24

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  27. Calculated magnetic exchange interactions in brownmillerite Ca2Fe2O5

    Physics Letters A · 2021-02-05

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  28. Heteroanionic Ruddlesden-Popper ferroelectrics from anion order and octahedral tilts

    Physical Review Materials · 2021-10-11

    Jaye K. Harada, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

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  29. Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF5

    Physical Review Materials · 2021-12-01

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  30. Influence of the cation distribution, atomic substitution, and atomic vacancies on the physical properties of C o F e 2 O 4 and N i F e 2 O 4 spinel ferrites

    Physical Review Materials · 2022-12-05

    Kedar Sharma, L. Calmels, Dongzhe Li, Antoine Barbier, Rémi Arras

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  31. Effect of an electric field on ferroelectric and piezoelectric properties of brownmillerite Ca2Al2O5

    Physical review. B./Physical review. B · 2023-04-20

    Rémi Arras, Charles Paillard, L. Bellaïche

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  32. Tunable ferroelectricity in oxygen-deficient perovskites with Grenier structure

    npj Computational Materials · 2023-12-09

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  33. Novel polar oxides with exceptional pyroelectric performance: doping-induced polar transition in Ba 6 Pb 3.2 (PO 4 ) 6 Cl 2

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  34. Reduced dimensional ferroelectric domains and their characterization techniques

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  35. La doping adjusts the electromagnetic wave absorption capacity of brown-millerite Ca2Fe2O5

    Ceramics International · 2024-01-28

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  37. A correlated ferromagnetic polar metal by design

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  38. The electronic structure and magnetic properties of stable Sr2BB′O5 (B = Fe, Co, Ni and B′ = Co, Ni, Mn) with the brownmillerite structure

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  39. Informatics-Based Learning of Oxygen Vacancy Ordering Principles in Oxygen-Deficient Perovskites

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  40. Octahedral and Tetrahedral Coordination Influences the Ordering of Oxygen Vacancy Channels in SrCoO 2.5 and SrFeO 2.5 Thin Films

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  41. Proton Ordering Induces a Polar Structure in the Antiferromagnetic Solid Proton Conductor FeH6(PO4)3

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  42. Switchable Polarization in an A-Site Deficient Perovskite through Vacancy and Cation Engineering

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  43. Asymmetric oxygen displacement-induced contrast modulation and multi-state ferroelectricity in distorted perovskite oxides

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