气候变化领域集成服务门户(CCPortal): Ferroelectricity and multiferroicity in anti–Ruddlesden

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DOI	10.1073/pnas.2026020118
	Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures
	Markov M.; Alaerts L.; Coutada Miranda H.P.; Petretto G.; Chen W.; George J.; Bousquet E.; Ghosez P.; Rignanese G.-M.; Hautier G.
发表日期	2021
ISSN	00278424
卷号	118 期号:17
英文摘要	Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of phonon band structures, we identify a structural family of anti–Ruddlesden–Popper phases A4X2O (A=Ca, Sr, Ba, Eu, X=Sb, P, As, Bi) showing ferroelectric and antiferroelectric behaviors. The discovered ferroelectrics belong to the new class of hyperferroelectrics that polarize even under open-circuit boundary conditions. The polar distortion involves the movement of O anions against apical A cations and is driven by geometric effects resulting from internal chemical strains. Within this structural family, we show that Eu4Sb2O combines coupled ferromagnetic and ferroelectric order at the same atomic site, a very rare occurrence in materials physics. © 2021 National Academy of Sciences. All rights reserved.
英文关键词	DFT; Ferroelectricity; Multiferroicity
语种	英语
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/179764
作者单位	Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Louvain-la-Neuve, B-1348, Belgium; Thayer School of Engineering, Dartmouth College, Hanover, NH 03755, United States; Theoretical Materials Physics, Quantum Materials Center (Q-MAT), Complex and Entangled Systems from Atoms to Materials (CESAM), Université de Liège, Liège, B-4000, Belgium
推荐引用方式 GB/T 7714	Markov M.,Alaerts L.,Coutada Miranda H.P.,等. Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures[J],2021,118(17).
APA	Markov M..,Alaerts L..,Coutada Miranda H.P..,Petretto G..,Chen W..,...&Hautier G..(2021).Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures.Proceedings of the National Academy of Sciences of the United States of America,118(17).
MLA	Markov M.,et al."Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures".Proceedings of the National Academy of Sciences of the United States of America 118.17(2021).