Cai Guanzhi, Wu Zhiming, Guo Fei, Wu Yaping, Li Heng, Liu Qianwen, Fu Mingming, Chen Ting, Kang Junyong
Department of Physics, Fujian Key Laboratory of Semiconductor Materials and Applications, Xiamen University, 422 Siming South Road, Xiamen, 361005 People's Republic of China.
Nanoscale Res Lett. 2015 Mar 12;10:126. doi: 10.1186/s11671-015-0825-3. eCollection 2015.
The perpendicular magnetic anisotropy (PMA) of Fe1-x Co x thin films on MgO(001) was investigated via first-principles density-functional calculations. Four different configurations were considered based on their ground states: Fe/MgO, Fe12Co4/MgO, Fe10Co6/MgO, and Fe8Co8/MgO. As the Co composition increases, the amplitude of PMA increases first from Fe/MgO to Fe12Co4/MgO, and then decreases in Fe10Co6/MgO; finally, the magnetic anisotropy becomes horizontal in Fe8Co8/MgO. Analysis based on the second-order perturbation of the spin-orbit interaction was carried out to illustrate the contributions from Fe and Co atoms to PMA, and the differential charge density was calculated to give an intuitive comparison of 3d orbital occupancy. The enhanced PMA in Fe12Co4/MgO is ascribed to the optimized combination of occupied and unoccupied 3d states around the Fermi energy from both interface Fe and Co atoms, while the weaker PMA in Fe10Co6/MgO is mainly attributed to the modulation of the interface Co-d xy orbital around the Fermi energy. By adjusting the Co composition in Fe1-x Co x , the density of states of transitional metal atoms will be modulated to optimize PMA for future high-density memory application.
通过第一性原理密度泛函计算研究了MgO(001)上Fe1-x Cox薄膜的垂直磁各向异性（PMA）。基于其基态考虑了四种不同的构型：Fe/MgO、Fe12Co4/MgO、Fe10Co6/MgO和Fe8Co8/MgO。随着Co成分的增加，PMA的幅度首先从Fe/MgO到Fe12Co4/MgO增大，然后在Fe10Co6/MgO中减小；最后，在Fe8Co8/MgO中磁各向异性变为水平。基于自旋轨道相互作用的二阶微扰进行了分析，以说明Fe和Co原子对PMA的贡献，并计算了差分电荷密度，以直观比较3d轨道占据情况。Fe12Co4/MgO中增强的PMA归因于界面Fe和Co原子在费米能级附近占据和未占据的3d态的优化组合，而Fe10Co6/MgO中较弱的PMA主要归因于费米能级附近界面Co-d xy轨道的调制。通过调整Fe1-x Cox中的Co成分，过渡金属原子的态密度将被调制，以优化PMA用于未来的高密度存储应用。
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