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

Abstract Rational design of technologically important exotic perovskites is hampered by the insufficient geometrical descriptors and costly and extremely high-pressure synthesis, while the big-data driven compositional identification and precise prediction entangles full understanding of the possibl...

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Autores principales:	Yifeng Han, Meixia Wu, Churen Gui, Chuanhui Zhu, Zhongxiong Sun, Mei-Huan Zhao, Aleksandra A. Savina, Artem M. Abakumov, Biao Wang, Feng Huang, LunHua He, Jie Chen, Qingzhen Huang, Mark Croft, Steven Ehrlich, Syed Khalid, Zheng Deng, Changqing Jin, Christoph P. Grams, Joachim Hemberger, Xueyun Wang, Jiawang Hong, Umut Adem, Meng Ye, Shuai Dong, Man-Rong Li
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Atomic physics. Constitution and properties of matter QC170-197
Acceso en línea:	https://doaj.org/article/9fd7756e0a2243eca6471c1fc39dba76
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spelling	oai:doaj.org-article:9fd7756e0a2243eca6471c1fc39dba762021-12-02T13:42:09ZData-driven computational prediction and experimental realization of exotic perovskite-related polar magnets10.1038/s41535-020-00294-22397-4648https://doaj.org/article/9fd7756e0a2243eca6471c1fc39dba762020-12-01T00:00:00Zhttps://doi.org/10.1038/s41535-020-00294-2https://doaj.org/toc/2397-4648Abstract Rational design of technologically important exotic perovskites is hampered by the insufficient geometrical descriptors and costly and extremely high-pressure synthesis, while the big-data driven compositional identification and precise prediction entangles full understanding of the possible polymorphs and complicated multidimensional calculations of the chemical and thermodynamic parameter space. Here we present a rapid systematic data-mining-driven approach to design exotic perovskites in a high-throughput and discovery speed of the A 2 BB’O6 family as exemplified in A 3TeO6. The magnetoelectric polar magnet Co3TeO6, which is theoretically recognized and experimentally realized at 5 GPa from the six possible polymorphs, undergoes two magnetic transitions at 24 and 58 K and exhibits helical spin structure accompanied by magnetoelastic and magnetoelectric coupling. We expect the applied approach will accelerate the systematic and rapid discovery of new exotic perovskites in a high-throughput manner and can be extended to arbitrary applications in other families.Yifeng HanMeixia WuChuren GuiChuanhui ZhuZhongxiong SunMei-Huan ZhaoAleksandra A. SavinaArtem M. AbakumovBiao WangFeng HuangLunHua HeJie ChenQingzhen HuangMark CroftSteven EhrlichSyed KhalidZheng DengChangqing JinChristoph P. GramsJoachim HembergerXueyun WangJiawang HongUmut AdemMeng YeShuai DongMan-Rong LiNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Atomic physics. Constitution and properties of matterQC170-197ENnpj Quantum Materials, Vol 5, Iss 1, Pp 1-9 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Atomic physics. Constitution and properties of matter QC170-197
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Atomic physics. Constitution and properties of matter QC170-197 Yifeng Han Meixia Wu Churen Gui Chuanhui Zhu Zhongxiong Sun Mei-Huan Zhao Aleksandra A. Savina Artem M. Abakumov Biao Wang Feng Huang LunHua He Jie Chen Qingzhen Huang Mark Croft Steven Ehrlich Syed Khalid Zheng Deng Changqing Jin Christoph P. Grams Joachim Hemberger Xueyun Wang Jiawang Hong Umut Adem Meng Ye Shuai Dong Man-Rong Li Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets
description	Abstract Rational design of technologically important exotic perovskites is hampered by the insufficient geometrical descriptors and costly and extremely high-pressure synthesis, while the big-data driven compositional identification and precise prediction entangles full understanding of the possible polymorphs and complicated multidimensional calculations of the chemical and thermodynamic parameter space. Here we present a rapid systematic data-mining-driven approach to design exotic perovskites in a high-throughput and discovery speed of the A 2 BB’O6 family as exemplified in A 3TeO6. The magnetoelectric polar magnet Co3TeO6, which is theoretically recognized and experimentally realized at 5 GPa from the six possible polymorphs, undergoes two magnetic transitions at 24 and 58 K and exhibits helical spin structure accompanied by magnetoelastic and magnetoelectric coupling. We expect the applied approach will accelerate the systematic and rapid discovery of new exotic perovskites in a high-throughput manner and can be extended to arbitrary applications in other families.
format	article
author	Yifeng Han Meixia Wu Churen Gui Chuanhui Zhu Zhongxiong Sun Mei-Huan Zhao Aleksandra A. Savina Artem M. Abakumov Biao Wang Feng Huang LunHua He Jie Chen Qingzhen Huang Mark Croft Steven Ehrlich Syed Khalid Zheng Deng Changqing Jin Christoph P. Grams Joachim Hemberger Xueyun Wang Jiawang Hong Umut Adem Meng Ye Shuai Dong Man-Rong Li
author_facet	Yifeng Han Meixia Wu Churen Gui Chuanhui Zhu Zhongxiong Sun Mei-Huan Zhao Aleksandra A. Savina Artem M. Abakumov Biao Wang Feng Huang LunHua He Jie Chen Qingzhen Huang Mark Croft Steven Ehrlich Syed Khalid Zheng Deng Changqing Jin Christoph P. Grams Joachim Hemberger Xueyun Wang Jiawang Hong Umut Adem Meng Ye Shuai Dong Man-Rong Li
author_sort	Yifeng Han
title	Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets
title_short	Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets
title_full	Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets
title_fullStr	Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets
title_full_unstemmed	Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets
title_sort	data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/9fd7756e0a2243eca6471c1fc39dba76
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Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets

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