Electronic and magnetic properties of transition metal doped MgO sheet: A density-functional study

doi:10.1016/j.commatsci.2014.01.052

	Electronic and magnetic properties of transition metal doped MgO sheet: A density-functional study
	Wu, Ping 1,2; Cao, Gengyu 2; Tang, Fuling 3; Huang, Min 2
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2014-04-15
卷号	86 页码:180-185
关键词	Transition metal (TM) Doping MgO sheet Density-functional theory (DFT) Two-dimensional diluted magnetic semiconductors (2D DMSs)
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2014.01.052
英文摘要	The stable geometries, electronic and magnetic properties of MgO sheets with Mg atom substituted by 3d transition metals (TM) (Mn, Fe, Co, and Ni) were investigated by First-principles calculations. The atomic structures of Co- and Ni-doped MgO sheets undergo larger distortions than those of Mn- and Fe-doped MgO sheets. Mn, Fe and Co atoms are found to be more suitable to dope into MgO sheet compared with Ni atom. The band gaps of MgO sheets are tunable and the magnetic properties of MgO sheets can be modified, which mainly originate from the d-orbitals of TM atoms. The present results indicate that the TM-doped MgO sheets maybe have potential applications in spintronics and magnetic data storage. (C) 2014 Elsevier B.V. All rights reserved.
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000333947000026
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/34407]
专题	材料科学与工程学院
通讯作者	Huang, Min
作者单位	1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 3.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Wu, Ping,Cao, Gengyu,Tang, Fuling,et al. Electronic and magnetic properties of transition metal doped MgO sheet: A density-functional study[J]. COMPUTATIONAL MATERIALS SCIENCE,2014,86:180-185.
APA	Wu, Ping,Cao, Gengyu,Tang, Fuling,&Huang, Min.(2014).Electronic and magnetic properties of transition metal doped MgO sheet: A density-functional study.COMPUTATIONAL MATERIALS SCIENCE,86,180-185.
MLA	Wu, Ping,et al."Electronic and magnetic properties of transition metal doped MgO sheet: A density-functional study".COMPUTATIONAL MATERIALS SCIENCE 86(2014):180-185.