Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study

doi:10.1016/j.commatsci.2022.111999

IMR OpenIR

	Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study
	Chen, D.1; Wang, Y. J.1; Zhu, Y. L.1,2; Ma, X. L.1,2,3
通讯作者	Wang, Y. J.(yjwang@imr.ac.cn) ; Ma, X. L.(xlma@imr.ac.cn)
	2023-02-05
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	218 页码:5
摘要	Hexagonal YMnO3 is an attractive multiferroic material whose polarization and magnetic orders are strongly coupled with each other. Doping different cations in hexagonal YMnO3 would influence its properties, especially the magnetic transition temperature (the Ne ' el temperature). In this work, by using first-principles calculations, we not only studied the effects of doping Fe and Cr ions at the Mn-site on the Ne ' el temperature, but also revealed that the variations of electronic structures and the extents of orbital coupling overlaps are both factors to determine the magnetic interaction strength and Ne ' el temperature for YMn1-x(Fe,Cr)xO3 (0 <= x < 0.3). Besides the Mn-site, doping rare earth element (La) at the non-magnetic Y-site also influences the Ne ' el temperature. These results are important to provide more understanding about the performance of multiferroic materials.
关键词	First-principles Concentration Electronic structure Magnetic property HexagonalYMnO3
资助者	National Natural Science Foundation of China ; Shenyang National Laboratory for Materials Science ; Youth Innovation Promotion Association CAS
DOI	10.1016/j.commatsci.2022.111999
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[52122101] ; National Natural Science Foundation of China[51971223] ; Shenyang National Laboratory for Materials Science[L2019R06] ; Shenyang National Laboratory for Materials Science[L2019R08] ; Shenyang National Laboratory for Materials Science[L2019F13] ; Youth Innovation Promotion Association CAS[2021187]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000916100900001
出版者	ELSEVIER
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/175228
专题	中国科学院金属研究所
通讯作者	Wang, Y. J.; Ma, X. L.
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 2.Bay Area Ctr Electron Microscopy, Songshan Lake Mat Lab, Dongguan 523808, Guangdong, Peoples R China 3.Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Chen, D.,Wang, Y. J.,Zhu, Y. L.,et al. Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study[J]. COMPUTATIONAL MATERIALS SCIENCE,2023,218:5.
APA	Chen, D.,Wang, Y. J.,Zhu, Y. L.,&Ma, X. L..(2023).Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study.COMPUTATIONAL MATERIALS SCIENCE,218,5.
MLA	Chen, D.,et al."Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study".COMPUTATIONAL MATERIALS SCIENCE 218(2023):5.