Mechanism of ferromagnetism in(Fe,Co)-codoped 4H-SiC from density functional theory  

作　　者：Bing Zhang Jing-Tao Huang Long Lin Yong-Hao Xu Hua-Long Tao 

机构地区：[1]Yellow River Conservancy Technical Institute,Kaifeng 475001,China [2]Cultivating Base for Key Laboratory of Environment-Friendly Inorganic Materials in Henan Province,School of Materials Science and Engineering,Henan Polytechnic University,Jiaozuo 454000,China [3]School of Physics and Electronic Information Engineering,Henan Polytechnic University,Jiaozuo 454000,China [4]Liaoning Key Materials Laboratory for Railway,School of Materials Science and Engineering,Dalian Jiaotong University,Dalian 116028,Liaoning Province,China

出　　处：《Communications in Theoretical Physics》2020年第5期78-84,共7页理论物理通讯（英文版）

基　　金：supported by the Natural Science Foundation of Henan Province(182300410288);the Innovation Scientists and Technicians Troop Construction Projects of Henan Province(CXTD2017089);Science and Technology of Henan Province(182102210305);the Henan Postdoctoral Science Foundation(Lin’s);the Program for Innovative Research Team of Henan Polytechnic University(T2016-2);the Doctoral Foundation of Henan Polytechnic University(B2018-38);the Key Research Project for the Universities of Henan Province(19A140009);the Open Project of Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province(LRME201601)。

摘　　要：First-principles calculations are performed to investigate the electronic structures and magnetic properties of(Fe,Co)-codoped 4H-SiC using the generalized gradient approximation plus Hubbard U method.We find that 4H-SiC doped with an isolated Fe atom and an isolated Co atom produces a total magnetic moment of 5.98μB and 6.00μB respectively.We estimate TC of about 263.1 K for the(Fe,Co)-codoped 4H-SiC system.We study ferromagnetic and antiferromagnetic coupling in(Fe,Co)-codoped 4H-SiC.Ferromagnetic behavior is observed.The strong ferromagnetic couplings between local magnetic moments can be attributed to p–d hybridization between Fe,Co and neighboring C.However,the(Fe,Co,V(Si))-codoped 4H-SiC system shows antiferromagnetic coupling when an Si vacancy is introduced in the same 4H-SiC supercell.The results may be helpful for further study on transition metal-codoped systems.

关 键 词：rst principles dilute magnetic semiconductors electronic structures magnetic properties 4H-SIC 

分 类 号：O469[理学—凝聚态物理]