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RESEARCH PAPER · Proceedings of the National Academy of Sciences · 2021

Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures

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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Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structuresOriginalCa 4 Sb 2 O and Ca 4 Bi 2 O: two promising mixed-anion thermoelectrics44Vacancy-Induced Niobate Perovskite-Tungsten Bronze Composite for Synergetic Tuning of Ferroelectricity and Band Gaps15Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles60Structural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials18First-principles study of anti-perovskites Ca4Pn2O (Pn = As, Sb, Bi) as a potential optical material3Magnetoelectric Effect in Multiferroics with a Perovskite Structure7Ground-state structures, electronic structure, transport properties and optical properties of Ca-based anti-Ruddlesden-Popper phase oxide perovskites9Broken-gap type-III band alignment in monolayer halide perovskite/antiperovskite oxide van der Waals heterojunctions7Computationally-driven discovery of second harmonic generation in EuBa 3 (B 3 O 6 ) 3 through inversion symmetry breaking4Out-of-plane ferroelectricity and robust magnetoelectricity in quasi-two-dimensional materials15Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics7Candidate ferroelectrics via ab initio high-throughput screening of polar materials26Anti-perovskites for photovoltaics: materials development and challenges25Recent advances and future perspectives of Ruddlesden–Popper perovskite oxides electrolytes for all‐solid‐state batteries27Even-odd layer-dependent multiferroic in freestanding rare-earth orthorhombic perovskite0Ferroelectricity, triple-well potential, and negative piezoelectricity in the antiperovskite γ − Ag 3 SI2Noncollinear ferroelectric and screw-type antiferroelectric phases in a metal-free hybrid molecular crystal3First Principal calculations on measuring the internal electric field or inter-layer potential over B-type cation octahedra in Ruddlesden-popper (RP) type layered perovskites1Exploring novel anti-perovskites X 4 A 2 O (X = K, Rb, Cs; A = Cl, Br, I) with excellent photoelectric performance towards photovoltaic applications2Utilizing symmetry operations for high-throughput ferroelectric materials discovery1Antiperovskite materials: advances in synthesis, unique properties, and emerging applications in energy and electronics5Decoratypes: An extensible crystal taxonomy for machine learning-guided materials discovery1Data-driven and machine learning-assisted research on ferroelectric materials0Revival of Layered Ferroelectrics in Thin Films2Controlling the competition between polar and antipolar structures by rumpling in Ruddlesden–Popper layered nitride La3W2N70

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  1. Ca 4 Sb 2 O and Ca 4 Bi 2 O: two promising mixed-anion thermoelectrics

    Journal of Materials Chemistry A · 2021-01-01

    Warda Rahim, Jonathan Michael Skelton, David O. Scanlon

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  2. Vacancy-Induced Niobate Perovskite-Tungsten Bronze Composite for Synergetic Tuning of Ferroelectricity and Band Gaps

    The Journal of Physical Chemistry C · 2021-04-15

    Yang Bai, Andrey A. Kistanov, Wei Cao, Jari Juuti

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

    Annual Review of Condensed Matter Physics · 2021-12-06

    Philippe Ghosez, Javier Junquera

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  4. Structural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials

    Zeitschrift für Kristallographie - Crystalline Materials · 2022-02-08

    Sviatoslav Baranets, Gregory M. Darone, Svilen Bobev

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  5. First-principles study of anti-perovskites Ca4Pn2O (Pn = As, Sb, Bi) as a potential optical material

    Materials Science in Semiconductor Processing · 2022-07-01

    Luomeng Tang, Yuqing Liu, Yanjun Lin, Wendi Guo, Muhammad Aizaz Ud Din, Nanpu Cheng

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  6. Magnetoelectric Effect in Multiferroics with a Perovskite Structure

    The Physics of Metals and Metallography · 2022-07-01

    Anatoly K. Zvezdin, Z. V. Gareeva, Xiang Ming Chen

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  7. Ground-state structures, electronic structure, transport properties and optical properties of Ca-based anti-Ruddlesden-Popper phase oxide perovskites

    Physical Review Materials · 2022-11-07

    Dan Han, Mao‐Hua Du, Menglin Huang, Shizhe Wang, Gang Tang, Thomas Bein, H. Ebert

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  8. Broken-gap type-III band alignment in monolayer halide perovskite/antiperovskite oxide van der Waals heterojunctions

    Nanoscale · 2023-01-01

    Hongxia Zhong, Zhengyu Xu, Chunbao Feng, Xiaoying Wan, Jiahui Li, Hai Wang, Gang Tang

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  9. Computationally-driven discovery of second harmonic generation in EuBa 3 (B 3 O 6 ) 3 through inversion symmetry breaking

    Optical Materials Express · 2023-10-23

    Jingyang He, Louis Alaerts, Yu Wang, Victor Trinquet, Suguru Yoshida, Hemant P. Yennawar, Victor Sanni, Romain Claes, Rowan R. Katzbaer, Evan Krysko, Saugata Sarker, Raymond E. Schaak, Gian‐Marco Rignanese, Geoffroy Hautier, Zhiqiang Q. Mao, Venkatraman Gopalan

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  10. Out-of-plane ferroelectricity and robust magnetoelectricity in quasi-two-dimensional materials

    Science Advances · 2023-11-22

    Xue‐Zeng Lu, Hui-Min Zhang, Ying Zhou, Tong Zhu, Hongjun Xiang, Shuai Dong, Hiroshi Kageyama, James M. Rondinelli

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  11. Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics

    Materials Chemistry Frontiers · 2024-01-01

    Karishma Prasad, Vivian Nguyen, Bingheng Ji, Jasmine Quah, Danielle Goodwin, Jian Wang

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

    npj Computational Materials · 2024-01-19

    Francesco Ricci, Sebastian E. Reyes‐Lillo, Stephanie A. Mack, Jeffrey B. Neaton

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  13. Anti-perovskites for photovoltaics: materials development and challenges

    Journal of Physics D Applied Physics · 2024-05-20

    Dhiman Kalita, Puspanjali Sahu, Unnikrishnan Manju

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  14. Recent advances and future perspectives of Ruddlesden–Popper perovskite oxides electrolytes for all‐solid‐state batteries

    InfoMat · 2024-06-11

    Chongyang Zhou, Weibin Guo, Jiayao Fan, Naien Shi, Yi Dong Zhao, Yang Xu, Zhen Ding, Min Han, Wei Huang

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  15. Even-odd layer-dependent multiferroic in freestanding rare-earth orthorhombic perovskite

    Science China Physics Mechanics and Astronomy · 2024-06-13

    Shaowen Xu, Fanhao Jia, Ning Dai

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  16. Ferroelectricity, triple-well potential, and negative piezoelectricity in the antiperovskite γ − Ag 3 SI

    Physical review. B./Physical review. B · 2024-11-12

    Xiaonan Ma, Chang Liu, Giuliana Materzanini, Gian‐Marco Rignanese, Wei Li Ren

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  17. Noncollinear ferroelectric and screw-type antiferroelectric phases in a metal-free hybrid molecular crystal

    Nature Communications · 2024-11-26

    Na Wang, Zhong Xiang Shen, Wang Luo, Hua‐Kai Li, Ze‐Jiang Xu, Chao Shi, Heng‐Yun Ye, Shuai Dong, Le‐Ping Miao

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  18. First Principal calculations on measuring the internal electric field or inter-layer potential over B-type cation octahedra in Ruddlesden-popper (RP) type layered perovskites

    Physica B Condensed Matter · 2024-12-10

    Soham Mukherjee, Mahatim Singh, Neeraj Sharma, Preetam Singh

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  19. Exploring novel anti-perovskites X 4 A 2 O (X = K, Rb, Cs; A = Cl, Br, I) with excellent photoelectric performance towards photovoltaic applications

    Journal of Materials Chemistry C · 2025-01-01

    Yuqi Zhang, Kai Li, Min Zhang, Lei Li

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  20. Utilizing symmetry operations for high-throughput ferroelectric materials discovery

    Journal of Materials Chemistry A · 2025-01-01

    Xizhe Zhang, Yizhou Zhu

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  21. Antiperovskite materials: advances in synthesis, unique properties, and emerging applications in energy and electronics

    Critical reviews in solid state and materials sciences/CRC critical reviews in solid state and materials sciences · 2025-02-03

    Ahmed Mourtada Elseman, F. A. Ali, Emad M.M. Ewais, I.A. Ibrahim, M. M. Rashad

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  22. Decoratypes: An extensible crystal taxonomy for machine learning-guided materials discovery

    Physical Review Materials · 2025-10-03

    Kyle D. Miller, Michele Campbell, Danilo Puggioni, James M. Rondinelli

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  23. Data-driven and machine learning-assisted research on ferroelectric materials

    Acta Physica Sinica · 2026-01-01

    Changrui Wang, Jian Xin Zhou, Zhimei Sun

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  24. Revival of Layered Ferroelectrics in Thin Films

    Small Science · 2026-01-01

    Elzbieta Gradauskaite

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  25. Controlling the competition between polar and antipolar structures by rumpling in Ruddlesden–Popper layered nitride La3W2N7

    Applied Physics Letters · 2026-02-16

    Zun‐Yi Deng, Gang Tang, Jiawang Hong

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