Institutional Repository of Coll Mat Sci & Engn
Electronic and magnetic properties of sub-unit cell ?-Fe2O3 films on the ?-Al2O 3 (0001) substrate | |
Niu, Jiajia1,2; Jiang, Yixiao2; He, Yibo1; Tao, Ang2; Chen, Chunlin2,3; Ma, Xiu-Liang2,4; Ye, Hengqiang3 | |
2022-07 | |
发表期刊 | COMPUTATIONAL MATERIALS SCIENCE |
ISSN | 0927-0256 |
卷号 | 210 |
摘要 | Electronic and magnetic properties of sub-unit cell Fe2O3 (0001) films with variant thicknesses (N = 1 ~ 6, the number of Fe-O octahedral slabs) on the Al2O3 (0001) substrate are investigated by first-principles calculations. Five different magnetic configurations are comparatively studied:(i) Type I (++|- - ) with spins parallel within each Fe-O octahedral slab and antiparallel between two neighboring Fe-O octahedral slabs; (ii) Type II (+- |+- ) with spins antiparallel within each Fe-O octahedral slab and between two neighboring Fe-O octahedral slabs; (iii) Type III (++|++) with spins parallel for all Fe; (iv) Type IV (++|+- ) with spins parallel and antiparallel within each Fe bilayer but parallel between two neighboring Fe-O octahedral slabs; and (v) Type V (- +|+- ) with spins antiparallel within each Fe-O octahedral slab but parallel between two neighboring Fe-O octahedral slabs. It is found that ferromagnetic configuration (++) is stabilized for monolayer (N = 1) Fe2O3 with the lowest formation energy. The magnetic property of sub-unit cell Fe2O3 (0001) films depends on the film thickness. The Fe2O3 thin films comprising of odd number (N = 1, 3, 5) of Fe-O octahedral slabs are ferromagnetic, while those of even number (N = 2, 4, 6) of Fe-O octahedral slabs are antiferromagnetic. The band gap of sub-unit cell Fe2O3 films is obviously lower than that of the bulk. These findings can not only reveal the magnetic coupling nature in subunit cell antiferromagnetic crystals, but also promote the applications of Fe2O3 ultrathin films in magnetic and electronic devices. |
关键词 | Electron states at interfaces Magnetic properties of interface First-principles calculations Metallic oxide |
DOI | 10.1016/j.commatsci.2022.111442 |
收录类别 | SCIE |
语种 | 英语 |
WOS研究方向 | Materials Science |
WOS类目 | Materials Science, Multidisciplinary |
WOS记录号 | WOS:000797234200001 |
出版者 | ELSEVIER |
来源库 | WOS |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/162450 |
专题 | 材料科学与工程学院_特聘教授组 |
通讯作者 | Chen, Chunlin |
作者单位 | 1.Taiyuan Univ Sci & Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China; 2.Inst Met Sci & Technol, Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China; 3.Jihua Lab, Foshan 528251, Peoples R China; 4.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China |
第一作者单位 | 材料科学与工程学院 |
第一作者的第一单位 | 材料科学与工程学院 |
推荐引用方式 GB/T 7714 | Niu, Jiajia,Jiang, Yixiao,He, Yibo,et al. Electronic and magnetic properties of sub-unit cell ?-Fe2O3 films on the ?-Al2O 3 (0001) substrate[J]. COMPUTATIONAL MATERIALS SCIENCE,2022,210. |
APA | Niu, Jiajia.,Jiang, Yixiao.,He, Yibo.,Tao, Ang.,Chen, Chunlin.,...&Ye, Hengqiang.(2022).Electronic and magnetic properties of sub-unit cell ?-Fe2O3 films on the ?-Al2O 3 (0001) substrate.COMPUTATIONAL MATERIALS SCIENCE,210. |
MLA | Niu, Jiajia,et al."Electronic and magnetic properties of sub-unit cell ?-Fe2O3 films on the ?-Al2O 3 (0001) substrate".COMPUTATIONAL MATERIALS SCIENCE 210(2022). |
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