Electronic and magnetic properties of sub-unit cell α-Fe2O3 films on the α-Al2O3 (0001) substrate

doi:10.1016/j.commatsci.2022.111442

	Electronic and magnetic properties of sub-unit cell α-Fe2O3 films on the α-Al2O3 (0001) substrate
	Niu, Jiajia 1,2; Jiang, Yixiao 2; He, Yibo 1; Tao, Ang 2; Chen, Chunlin 2,3; Ma, Xiu-Liang2,4 ; Ye, Hengqiang 3
	2022-07-01
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 sub-unit cell antiferromagnetic crystals, but also promote the applications of Fe2O3 ultrathin films in magnetic and electronic devices. © 2022 Elsevier B.V.
关键词	Alumina Aluminum oxide Antiferromagnetism Cells Cytology Energy gap Ferromagnetic materials Ferromagnetism Hematite Interface states Magnetic properties Metals Oxide films Substrates Electron state at interface Electronic and magnetic properties Fe O First principle calculations Magnetic configuration Magnetic properties of interfaces Metallic oxides Sub-units Type II Unit cells
DOI	10.1016/j.commatsci.2022.111442
收录类别	EI
语种	英语
出版者	Elsevier B.V.
EI入藏号	20221611987474
EI主题词	Calculations
EI分类号	461.2 Biological Materials and Tissue Engineering ; 461.9 Biology ; 482.2 Minerals ; 701.2 Magnetism: Basic Concepts and Phenomena ; 708.4 Magnetic Materials ; 804.2 Inorganic Compounds ; 921 Mathematics ; 931 Classical Physics ; Quantum Theory ; Relativity ; 932 High Energy Physics ; Nuclear Physics ; Plasma Physics
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/158479
专题	材料科学与工程学院_特聘教授组
作者单位	1.College of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan; 030024, China; 2.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang; 110016, China; 3.Jihua Lab, Foshan; 528251, China; 4.State Key Lab of Advanced Processing and Recycling on Non-ferrous Metals, Lanzhou University of Technology, Lanzhou; 730050, China
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 α-Fe2O3 films on the α-Al2O3 (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 α-Fe2O3 films on the α-Al2O3 (0001) substrate.Computational Materials Science,210.
MLA	Niu, Jiajia,et al."Electronic and magnetic properties of sub-unit cell α-Fe2O3 films on the α-Al2O3 (0001) substrate".Computational Materials Science 210(2022).