Magnetic Moments in SmCo5 and SmCo5-xCux Films
Magnetic Moments in SmCo5 and SmCo5-xCux Films
复制标题
SmCo5 和 SmCo5-xCux 薄膜中的磁矩
DOI：
10.1007/s10948-012-1530-4
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发表时间：
2012-08-01
影响因子：
1.8
通讯作者：
Miao, Xiangshui
中科院分区：
文献类型：
--
作者：
Cheng, Weiming;Zhao, Sihai;Miao, Xiangshui
SmCo 5是一种新兴的超高密度磁记录垂直磁性材料，具有较大的磁各向异性能。本文采用基于密度泛函理论（DFT）的第一性原理计算方法研究了SmCo_（5-x）Cux的磁矩。计算使用赝势平面波DFT代码维也纳从头计算模拟包（VASP）与投影增广波（PAW）方法。用局域密度近似LDA+U方法计算了Sm的交换关联能。计算结果表明，SmCo 5-xCux的Co平均磁矩随Cu掺杂浓度的增加而减小，Cu掺杂对Co自旋态的影响大于Sm.分析了SmCo 5的磁各向异性能。电子态密度和原子自旋密度差表明，4f电子的空间分布和4f-3d耦合是SmCo_5磁各向异性能的控制因素。
SmCo5 is an emerging perpendicular magnetic material for super-high density magnetic recording, due to its large magnetic anisotropy energy. In this paper, the magnetic moments of SmCo5-xCux have been studied using first principles calculation based on density-functional theory (DFT). Calculations are performed using the pseudopotential plane wave DFT code Vienna ab initio simulation package (VASP) with the projector augmented wave (PAW) method. The local density approximation LDA+U method is used for the calculation of the exchange correlation energy of Sm. The calculation results show that the average Co magnetic moment of SmCo5-xCux decreases with the increase of Cu doping concentrations, and the influence of the Cu doping on the spin state of Co is greater than that of Sm. The magnetic anisotropy energy of SmCo5 is analyzed. The electronic density of states and the differential in spin densities of atoms show that the spatial distribution of 4f electron and the 4f-3d coupling are the controlling factors of the magnetic anisotropy energy of SmCo5.