First-Principle Calculations for Magnetism of Mn-Doped Graphene
First-Principle Calculations for Magnetism of Mn-Doped Graphene
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DOI：
10.4028/www.scientific.net/amr.709.184
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发表时间：
2013-06
期刊：
影响因子：
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通讯作者：
Jia Liu;T. Lei;Yu -Ming Zhang;P. Ma;Zhi Yong Zhang
中科院分区：
文献类型：
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作者：
Jia Liu;T. Lei;Yu -Ming Zhang;P. Ma;Zhi Yong Zhang
采用基于密度泛函理论的第一性原理计算方法研究了Mn掺杂石墨烯基稀磁半导体（DMS）。本文计算了不同掺杂体系的Mn-C键长、形成能和磁矩，并对它们的态密度进行了详细的分析。研究发现，Mn掺杂石墨烯具有较强的铁磁性质，且随着掺杂浓度的不同，石墨烯超晶胞的磁矩也不同。Mn原子取代C原子的超晶胞随着晶胞的扩展而逐渐稳定，其中11×11超晶胞具有最大磁矩3.8μB。态密度分析表明Mn掺杂石墨烯的磁性来源于p-d交换机制。
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 11×11 supercell possesses the biggest magnetic moment of 3.8μB 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.