Han, Yifeng, Wu, Meixia, Gui, Churen, Zhu, Chuanhui, Sun, Zhongxiong, Zhao, Mei-Huan, Savina, Aleksandra A., Abakumov, Artem M., Wang, Biao, Huang, Feng, He, LunHua, Chen, Jie, Huang, Qingzhen, Croft, Mark, Ehrlich, Steven, Khalid, Syed, Deng, Zheng, Jin, Changqing, Grams, Christoph P., Hemberger, Joachim, Wang, Xueyun, Hong, Jiawang, Adem, Umut ORCID: 0000-0002-2930-5567, Ye, Meng, Dong, Shuai ORCID: 0000-0002-6910-6319 and Li, Man-Rong ORCID: 0000-0001-8424-9134 (2020). Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets. npj Quantum Mater., 5 (1). BERLIN: NATURE RESEARCH. ISSN 2397-4648

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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'O-6 family as exemplified in A(3)TeO(6). 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.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Han, YifengUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Wu, MeixiaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Gui, ChurenUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Zhu, ChuanhuiUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Sun, ZhongxiongUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Zhao, Mei-HuanUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Savina, Aleksandra A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Abakumov, Artem M.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Wang, BiaoUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Huang, FengUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
He, LunHuaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Chen, JieUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Huang, QingzhenUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Croft, MarkUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Ehrlich, StevenUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Khalid, SyedUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Deng, ZhengUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Jin, ChangqingUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Grams, Christoph P.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Hemberger, JoachimUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Wang, XueyunUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Hong, JiawangUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Adem, UmutUNSPECIFIEDorcid.org/0000-0002-2930-5567UNSPECIFIED
Ye, MengUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Dong, ShuaiUNSPECIFIEDorcid.org/0000-0002-6910-6319UNSPECIFIED
Li, Man-RongUNSPECIFIEDorcid.org/0000-0001-8424-9134UNSPECIFIED
URN: urn:nbn:de:hbz:38-308477
DOI: 10.1038/s41535-020-00294-2
Journal or Publication Title: npj Quantum Mater.
Volume: 5
Number: 1
Date: 2020
Publisher: NATURE RESEARCH
Place of Publication: BERLIN
ISSN: 2397-4648
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
HIGH-PRESSURE SYNTHESIS; ROOM-TEMPERATURE; CRYSTAL-STRUCTURE; PHASE-TRANSITION; 1ST-PRINCIPLES; ILMENITE; DESIGNMultiple languages
Materials Science, Multidisciplinary; Quantum Science & Technology; Physics, Applied; Physics, Condensed MatterMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/30847

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