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arXiv 1907.04532cond-mat.mtrl-sci
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密度泛函理论和紧束缚模型研究Fe、Co和Ni板的磁晶各向异性

Magneto-Crystalline Anisotropy of Fe, Co and Ni slabs from Density Functional Theory and Tight-Binding models

Ludovic Le Laurent, Cyrille Barreteau, Troel Markussen

摘要:

我们报告的磁晶各向异性(MCA)计算的Fe,Co和Ni板的不同厚度和结晶取向的两个密度泛函理论代码的基础上的平面波或本地原子基组扩展和磁紧束缚方法。我们分析了MCA的演化与板的层数。MCA分解成原子位点的贡献有助于理解MCA随板厚的振荡行为,并突出了有限尺寸效应的作用。我们还确定了一些特定的系统与增强MCA。一个k空间以及带填充分析显示非常丰富的功能的MCA,可用于定制系统增强磁性能。最后,这项工作可以作为MCA计算的基准。

英文摘要:

We report magneto-crystalline anisotropy (MCA) calculations of Fe, Co and Ni slabs of various thicknesses and crystallographic orientations from two Density Functional Theory codes based either on a plane wave or a local atomic basis set expansion and a magnetic tight-binding method. We analyze the evolution of the MCA with the number of layers of the slabs. The decomposition of MCA into contributions of atomic sites helps understanding the oscillatory behaviour of the MCA with the slab thickness and highlights the role of finite size effects. We also identify some specific systems with enhanced MCA. A k-space as well as a band-filling analysis show very rich features of the MCA that could be used to tailor systems with enhanced magnetic properties. Finally this work can serve as a benchmark for MCA calculations.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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