First principles and Monte Carlo study of Mn-doped CuCl/CuBr as room-temperature ferromagnetism materials
First principles and Monte Carlo study of Mn-doped CuCl/CuBr as room-temperature ferromagnetism materials
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DOI：
10.1063/1.3698357
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发表时间：
2012-03
影响因子：
3.2
通讯作者：
Zhanghui Chen;Jingbo Li;Shu-Shen Li
中科院分区：
文献类型：
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作者：
Zhanghui Chen;Jingbo Li;Shu-Shen Li
通过第一性原理计算和蒙特卡罗模拟研究了锰掺杂CuCl和cur的磁性能。当掺杂率为3.125%时，Mn 3d轨道发生了明显的自旋分裂，并与Cu 4d和Cl (Br) 3p轨道发生了强烈的杂化，CuCl和CuBr的净磁矩分别为4.619和4.580 μB。CuCl的形成能为255.5 MeV， cur的形成能为400.5 MeV，表明在实验中可以很容易地实现Mn掺杂。当掺杂量为6.25%时，大多数掺杂构型都倾向于铁磁基态。通过蒙特卡罗模拟估计cul的居里温度为420 K， cur的居里温度为275 K。因此，mn掺杂的CuCl和cur是室温铁磁材料的理想候选材料。这两种体系的铁磁性可以用空穴介导的双交换机制来解释。
The magnetic properties of Mn-doped CuCl and CuBr are investigated by first-principles calculations and Monte Carlo simulation. With 3.125% doping, Mn 3d orbitals exhibit significant spin splitting and hybridize strongly with Cu 4d and Cl (Br) 3p orbitals, resulting in a net magnetic moment of 4.619 and 4.580 μB in CuCl and CuBr, respectively. The formation energy is 255.5 MeV for CuCl and 400.5 MeV for CuBr, indicating that Mn doping can be easily realized in the experiment. With 6.25% doping, ferromagnetic ground state is favored in most of the doping configurations. The Curie temperature is estimated at 420 K for CuCl and 275 K for CuBr by Monte Carlo simulation. Thus Mn-doped CuCl and CuBr are promising candidates for room-temperature ferromagnetic materials. The ferromagnetism of the two systems can be explained by a hole-mediated double exchange mechanism.