Abstract

The magnetic characteristics of Co and Fe monolayer films on Cu and Pt surfaces have been numerically calculated using the VASP software package. Dependences of a difference in the total energies of the antiferromagnetic and ferromagnetic configurations on the convergence parameters and nonmagnetic-material thickness are calculated. The values of magnetic anisotropy and atomic magnetic moments in the Co/Cu/Co, Fe/Pt/Fe, Co/Pt/Co, and Pt/Co/Cu/Co/Pt structures are determined in dependence of the surface-face orientation. The reorientation phenomenon in the Co/Cu/Co structure (when anisotropy of Co films, parallel to the surface plane, is changed to perpendicular anisotropy because of introduction of an ultrathin Pt film into the structure) is confirmed for the (110) and (111) faces.

中文翻译：

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非磁性金属夹层分离的 Fe 和 Co 薄膜磁各向异性的第一性原理计算

摘要

使用 VASP 软件包对 Cu 和 Pt 表面上的 Co 和 Fe 单层薄膜的磁特性进行了数值计算。计算了反铁磁和铁磁配置的总能量差异对会聚参数和非磁性材料厚度的依赖性。Co/Cu/Co、Fe/Pt/Fe、Co/Pt/Co 和 Pt/Co/Cu/Co/Pt 结构中的磁各向异性和原子磁矩的值取决于表面取向. 对于（110）和（ 111) 面孔。