| 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 | |
| Corresponding Author | Wang, Y. J.(yjwang@imr.ac.cn) ; Ma, X. L.(xlma@imr.ac.cn) |
| 2023-02-05 | |
| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
 |
| ISSN | 0927-0256 |
| Volume | 218Pages:5 |
| Abstract | 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. |
| Keyword | First-principles Concentration Electronic structure Magnetic property HexagonalYMnO3 |
| Funding Organization | National Natural Science Foundation of China ; Shenyang National Laboratory for Materials Science ; Youth Innovation Promotion Association CAS |
| DOI | 10.1016/j.commatsci.2022.111999 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:000916100900001 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/175228 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Y. J.; Ma, X. L. |
| Affiliation | 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 |
| Recommended Citation 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. |
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