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Pt 杂质层对六方密堆积 Co 磁晶各向异性的影响:第一性原理研究。

The effect of a Pt impurity layer on the magnetocrystalline anisotropy of hexagonal close-packed Co: a first-principles study.

机构信息

Department of Physics, University of York, York YO10 5DD, UK.

出版信息

J Phys Condens Matter. 2012 Oct 10;24(40):406001. doi: 10.1088/0953-8984/24/40/406001. Epub 2012 Sep 4.

Abstract

On the basis of the fully relativistic screened Korringa-Kohn-Rostoker method we investigate the variation in the magnetocrystalline anisotropy energy (MAE) of hexagonal close-packed cobalt with the addition of platinum impurities. In particular, we perform calculations on a bulk cobalt system in which one of the atomic layers contains a fractional, substitutional platinum impurity. Our calculations show that at small concentrations of platinum the MAE is reduced, while at larger concentrations the MAE is enhanced. This change in the MAE can be attributed to an interplay between on-site Pt MAE contributions and induced MAE contributions on the Co sites. The latter are subject to pronounced, long-ranged Friedel oscillations that can lead to significant size effects in the experimental determination of the MAE of nanosized samples.

摘要

基于完全相对论屏蔽的 Korringa-Kohn-Rostoker 方法,我们研究了添加铂杂质对六方密排钴的磁晶各向异性能(MAE)的变化。具体来说,我们对包含分数替代铂杂质的原子层的大块钴系统进行了计算。我们的计算表明,在铂浓度较低时,MAE 降低,而在浓度较大时,MAE 增强。MAE 的这种变化可以归因于局域 Pt MAE 贡献和 Co 位诱导 MAE 贡献之间的相互作用。后者受到明显的长程 Friedel 振荡的影响,这可能导致纳米尺寸样品 MAE 的实验测定中出现显著的尺寸效应。

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