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RESEARCH PAPER · Journal of Materials Chemistry C · 2016

Design of noncentrosymmetric perovskites from centric and acentric basic building units

Joshua Young, Parth Lalkiya, James M. Rondinelli

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Design of noncentrosymmetric perovskites from centric and acentric basic building unitsOriginal“XA 6 ” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B 6 O 10 ]XA 3 (X = Cl, Br; A = alkali metal)19Predicting room-temperature multiferroic phase of NaLaFeMO6 (M = Ru, Re, Os) with strong magnetoelectric coupling6Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications29Competing Structural Instabilities in the Ruddlesden–Popper Derivatives HRTiO4 (R = Rare Earths): Oxygen Octahedral Rotations Inducing Noncentrosymmetricity and Layer Sliding Retaining Centrosymmetricity26Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order43Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices39Self-Assembled Barium Titanate Nanoscale Films by Molecular Beam Epitaxy0Inducing spontaneous electric polarizations in double perovskite iodide superlattices for ferroelectric photovoltaic materials10Multiferroism in Iron-Based Oxyfluoride Perovskites20Learning from Correlations Based on Local Structure: Rare-Earth Nickelates Revisited21Na4Yb(CO3)3F: A New UV Nonlinear Optical Material with a Large Second Harmonic Generation Response8Design of a polar half-metallic ferromagnet with accessible and enhanced electric polarization10Reversible Structural Transformation between Polar Polymorphs of Li2GeTeO617Heteroanionic Materials by Design: Progress Toward Targeted Properties236Tuning perovskite oxides by strain: Electronic structure, properties, and functions in (electro)catalysis and ferroelectricity289Electronic and Optical Properties of Zinc based Hybrid Organic-Inorganic Compounds for Ultraviolet Applications0Multiferroism Induced by Spontaneous Structural Ordering in Antiferromagnetic Iron Perovskites14Structural correlation of magneto-electric coupling in polycrystalline TbMnO3 at low temperature17Chiral Perovskites: Promising Materials toward Next‐Generation Optoelectronics241Mutual Insight on Ferroelectrics and Hybrid Halide Perovskites: A Platform for Future Multifunctional Energy Conversion1069Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order16Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 310Electronic and optical properties of zinc based hybrid organic-inorganic compounds17Chiral organic–inorganic lead halide perovskites based on α-alanine24Basic understanding of perovskite solar cells and passivation mechanism36Introduction to perovskites4Metal halide perovskites: promising materials toward next-generation circularly polarized luminescence34Emergence of Rashba-/Dresselhaus effects in Ruddlesden–Popper halide perovskites with octahedral rotations22Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides5Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics7Structural Perspective on Multifunctional Oxide Materials0‘Fraternal-twin’ ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles0A comprehensive study of electronic, optical, mechanical and piezoelectric properties of Li-based tin-halide perovskites using GGA, meta-GGA and HSE06 methods7Unveiling the optical and piezoelectric properties of organic–inorganic hybrid perovskites FAPbX 3 (X = Cl, Br, I): a DFT study2Modulation of electronic and piezoelectric properties of lead-free halide perovskites LiSnX3 (X = Cl, Br, and I) under applied pressure7Electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, I): A DFT study3Proton Ordering Induces a Polar Structure in the Antiferromagnetic Solid Proton Conductor FeH6(PO4)32Theoretical investigation of noncentrosymmetric Ruddlesden-Popper germanium perovskites Cs 2 Ge X 4 ( X = Cl , Br, and I) for second harmonic generation0Heterocationic strategy to design a nonlinear optical crystal with a polar anti-perovskite structure7

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  1. “XA 6 ” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B 6 O 10 ]XA 3 (X = Cl, Br; A = alkali metal)

    Physical Chemistry Chemical Physics · 2016-01-01

    Zhihua Yang, Bing‐Hua Lei, Bin Yang, Shilie Pan

    Read original paper ↗ ·

  2. Predicting room-temperature multiferroic phase of NaLaFeMO6 (M = Ru, Re, Os) with strong magnetoelectric coupling

    Journal of Alloys and Compounds · 2016-08-25

    Guang Song, Guannan Li, Benling Gao, Feng Liang, Jun Zhang

    Read original paper ↗ ·

  3. Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications

    Scientific Reports · 2016-10-13

    Qiang Bian, Zhihua Yang, Ying Wang, Chao Cao, Shilie Pan

    Read original paper ↗ ·

  4. Competing Structural Instabilities in the Ruddlesden–Popper Derivatives HRTiO4 (R = Rare Earths): Oxygen Octahedral Rotations Inducing Noncentrosymmetricity and Layer Sliding Retaining Centrosymmetricity

    Chemistry of Materials · 2016-12-06

    Arnab Sen Gupta, Hirofumi Akamatsu, Forrest G. Brown, Minh Nguyen, Megan E. Strayer, Saul H. Lapidus, Suguru Yoshida, Koji Fujita, Katsuhisa Tanaka, Isao Tanaka, Thomas E. Mallouk, Venkatraman Gopalan

    Read original paper ↗ ·

  5. Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order

    Journal of the American Chemical Society · 2017-02-06

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

    Read original paper ↗ ·

  6. Charge-Order-Induced Ferroelectricity in LaVO3/SrVO3 Superlattices

    Physical Review Letters · 2017-02-24

    Se Young Park, Anil Kumar, Karin M. Rabe

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  7. Self-Assembled Barium Titanate Nanoscale Films by Molecular Beam Epitaxy

    Journal of the Arkansas Academy of Science · 2018-01-01

    Timothy Morgan

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

    Physical Review Materials · 2018-06-22

    Joshua Young, James M. Rondinelli

    Read original paper ↗ ·

  9. Multiferroism in Iron-Based Oxyfluoride Perovskites

    Inorganic Chemistry · 2018-08-14

    Steven Hartman, Sung June Cho, Rohan Mishra

    Read original paper ↗ ·

  10. Learning from Correlations Based on Local Structure: Rare-Earth Nickelates Revisited

    Journal of Chemical Information and Modeling · 2018-08-16

    Nicholas Wagner, Danilo Puggioni, James M. Rondinelli

    Read original paper ↗ ·

  11. Na4Yb(CO3)3F: A New UV Nonlinear Optical Material with a Large Second Harmonic Generation Response

    Crystals · 2018-09-30

    Qiaoling Chen, Min Luo, Chensheng Lin

    Read original paper ↗ ·

  12. Design of a polar half-metallic ferromagnet with accessible and enhanced electric polarization

    Physical Review Materials · 2018-11-12

    Danilo Puggioni, Alessandro Stroppa, James M. Rondinelli

    Read original paper ↗ ·

  13. 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

    Read original paper ↗ ·

  14. Heteroanionic Materials by Design: Progress Toward Targeted Properties

    Advanced Materials · 2019-03-12

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

    Read original paper ↗ ·

  15. Tuning perovskite oxides by strain: Electronic structure, properties, and functions in (electro)catalysis and ferroelectricity

    Materials Today · 2019-04-17

    Jonathan Hwang, Zhenxing Feng, Nenian Charles, Xiao Renshaw Wang, Dongkyu Lee, Kelsey A. Stoerzinger, Sokseiha Muy, Reshma R. Rao, Dongwook Lee, Ryan M. Jacobs, Dane D. Morgan, Yang Shao‐Horn

    Read original paper ↗ ·

  16. Electronic and Optical Properties of Zinc based Hybrid Organic-Inorganic Compounds for Ultraviolet Applications

    arXiv (Cornell University) · 2019-07-12

    Trilochan Sahoo, Uchenna A. Anene, S. P. Alpay, Sanjeev K. Nayak

    Read original paper ↗ ·

  17. 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

    Read original paper ↗ ·

  18. Structural correlation of magneto-electric coupling in polycrystalline TbMnO3 at low temperature

    Journal of Alloys and Compounds · 2019-07-20

    Harshit Agarwal, Poonam Yadav, N. P. Lalla, J. A. Alonso, Onkar Nath Srivastava, M.A. Shaz

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  19. Chiral Perovskites: Promising Materials toward Next‐Generation Optoelectronics

    Small · 2019-08-06

    Yuze Dong, Yupeng Zhang, Xinyue Li, Yaqing Feng, Han Zhang, Jialiang Xu

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  20. Mutual Insight on Ferroelectrics and Hybrid Halide Perovskites: A Platform for Future Multifunctional Energy Conversion

    Advanced Materials · 2019-08-22

    Richa Pandey, Gaurav Vats, Jae Sung Yun, Chris Bowen, Anita W. Y. Ho-Baillie, Jan Seidel, Keith T. Butler, Sang Il Seok

    Read original paper ↗ ·

  21. Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order

    Inorganic Chemistry · 2019-09-17

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

    Read original paper ↗ ·

  22. Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3

    Proceedings of the National Academy of Sciences · 2019-11-11

    Se Young Park, Karin M. Rabe, Jeffrey B. Neaton

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  23. Electronic and optical properties of zinc based hybrid organic-inorganic compounds

    Materials Research Express · 2020-02-27

    Trilochan Sahoo, Uchenna A. Anene, Sanjeev K. Nayak, S. P. Alpay

    Read original paper ↗ ·

  24. Chiral organic–inorganic lead halide perovskites based on α-alanine

    New Journal of Chemistry · 2021-01-01

    Valerii Y. Sirenko, Olesia I. Kucheriv, Діна Д. Наумова, Igor V. Fesych, Rostyslav P. Linnik, Ioan‐Andrei Dascălu, Sergiu G. Shova, Igor O. Fritsky, Il’ya A. Gural’skiy

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  25. Basic understanding of perovskite solar cells and passivation mechanism

    AIP Advances · 2022-05-01

    Yixin Yu, Jingxuan Xia, Yiwen Liang

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  26. Introduction to perovskites

    Elsevier eBooks · 2023-01-01

    Luis Ortega‐San‐Martín

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  27. Metal halide perovskites: promising materials toward next-generation circularly polarized luminescence

    Journal of Materials Chemistry C · 2023-01-01

    Bing Liang, Li Zhang, Yuanzhi Jiang, Siqi Chen, Mingjian Yuan

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  28. Emergence of Rashba-/Dresselhaus effects in Ruddlesden–Popper halide perovskites with octahedral rotations

    Journal of Physics Condensed Matter · 2023-02-17

    Sonja Krach, Nicolás Forero-Correa, Raisa-Ioana Biega, Sebastian E. Reyes‐Lillo, Linn Leppert

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  29. Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

    Chemistry of Materials · 2023-12-28

    Palanichamy Gayathri, Saurabh Ghosh, Ayana Ghosh

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  30. 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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  31. Structural Perspective on Multifunctional Oxide Materials

    Engineering materials · 2024-01-01

    Harshit Agarwal

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  32. ‘Fraternal-twin’ ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles

    Journal of Physics Condensed Matter · 2024-05-24

    Michele Kotiuga, Karin M. Rabe

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  33. A comprehensive study of electronic, optical, mechanical and piezoelectric properties of Li-based tin-halide perovskites using GGA, meta-GGA and HSE06 methods

    New Journal of Chemistry · 2025-01-01

    Lalengmawia Celestine, Renthlei Zosiamliana, Shivraj Gurung, Lalhriat Zuala, Lalrinthara Pachuau, Ningthoujam Surajkumar Singh, Lalmuanpuia Vanchhawng, Karthik Gopi, Andre Yvaz, P. Raics

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  34. Unveiling the optical and piezoelectric properties of organic–inorganic hybrid perovskites FAPbX 3 (X = Cl, Br, I): a DFT study

    New Journal of Chemistry · 2025-01-01

    Lalthakimi Chenkual, Renthlei Zosiamliana, Angela Chinggelkim, Lalhum Hima, Lalengmawia Celestine, Shivraj Gurung, Lalhriat Zuala

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  35. Modulation of electronic and piezoelectric properties of lead-free halide perovskites LiSnX3 (X = Cl, Br, and I) under applied pressure

    Materials Chemistry and Physics · 2025-05-21

    Lalengmawia Celestine, Renthlei Zosiamliana, Bernard Lalroliana, Lalhum Hima, Shivraj Gurung, Lalhriat Zuala, Lalmuanpuia Vanchhawng, A. Laref, P. Raics

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  36. Electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, I): A DFT study

    AIP Advances · 2025-08-01

    L. D. Tamang, B. Chettri, Lalengmawia Celestine, Renthlei Zosiamliana, Suraj Gurung, A. Laref, Shalika R. Bhandari, Tatyana Orlova, P. Raics

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

    Journal of the American Chemical Society · 2025-09-04

    Lara M. Gronych, Marvin A. Kraft, Matthias Hartmann, Vasiliki Faka, Dana Glikman, Iven Koers, Cheng Li, Jon A. Newnham, Björn Braunschweig, Wolfgang G. Zeier, Xabier Martínez de Irujo-Labalde

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  38. Theoretical investigation of noncentrosymmetric Ruddlesden-Popper germanium perovskites Cs 2 Ge X 4 ( X = Cl , Br, and I) for second harmonic generation

    Physical review. B./Physical review. B · 2025-11-21

    Zun‐Yi Deng, Qixiang Yin, Lixiang Rao, Qiyi Zhao, Gang Tang, Jiawang Hong

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  39. Heterocationic strategy to design a nonlinear optical crystal with a polar anti-perovskite structure

    Nature Communications · 2025-12-12

    Shuoxing Yang, Hongping Wu, Zhanggui Hu, Jiyang Wang, Yicheng Wu, Hongwei Yu

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