First-principle calculations for magnetism of Mn-Doped Graphene

被引：2
|
作者：
Liu, Jiajia [1 ]
Lei, Tianmin [1 ]
Zhang, Yuming
Ma, Pelting [1 ]
Zhang, Zhiyong
机构：
[1] Xidian Univ, Sch Tech Phys, Xian 710071, Peoples R China
来源：
ADVANCES IN APPLIED SCIENCE, ENGINEERING AND TECHNOLOGY | 2013年 / 709卷
关键词：
graphene; doping; ferromagnetic properties; first-principle; FILMS;
D O I：
10.4028/www.scientific.net/AMR.709.184
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Mn doped graphene-based dilute magnetic semiconductors (DMS) are investigated using the first-principle calculation based on density functional theory. In this paper, the Mn-C bond length, formation energy and magnetic moment are calculated in different doping systems and their density of states is made a detailed analysis. It is found that Mn-doped graphene has strong ferromagnetic properties and the magnetic moments of graphene supercells are different with the impurity concentrations. These supercells of a Mn atom substituting a C atom are increasingly stable with extending cells and the 11 X 11 supercell possesses the biggest magnetic moment of 3.8 mu(B) in these systems. The analysis of the density of states indicates the magnetic properties of Mn-doped graphene derive from the p-d exchange mechanism.
引用
收藏
页码：184 / 187
页数：4
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