Trends in the magnetic properties of Fe, Co, and Ni clusters and monolayers on Ir(111), Pt(111), and Au(111)
Trends in the magnetic properties of Fe, Co, and Ni clusters and monolayers on Ir(111), Pt(111), and Au(111)
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DOI：
10.1103/physrevb.86.104436
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发表时间：
2012-09-28
影响因子：
3.7
通讯作者：
Minar, J.
中科院分区：
文献类型：
--
作者：
Bornemann, S.;Sipr, O.;Minar, J.
我们对沉积在Ir(111), Pt（111）和Au（111）上的小单层Fe， Co和Ni簇的磁性进行了详细的理论研究。为此，采用了基于密度泛函理论的完全相对论从头算方案。我们分析了这些体系中原子磁矩的元素、大小和几何形状的特定变化及其相互交换作用，以及磁各向异性能量。结果表明，Fe和Co原子团簇中的原子自旋磁矩随三种衬底上配位数的增加而线性减小，而相应的轨道磁矩则对局部原子环境更为敏感。团簇原子之间的各向同性相互作用对于Fe和Co总是非常强，超过了块状bcc Fe和hcp Co的值，而各向异性Dzyaloshinski-Moriya相互作用通常比各向同性相互作用小一到两个数量级。对于Ni团簇的磁性，其磁性可以表现出完全不同的行为，我们发现在这种情况下，磁性有很强的非共线倾向。
We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co, and Ni clusters deposited on Ir(111), Pt(111), and Au(111). For this, a fully relativistic ab initio scheme based on density functional theory has been used. We analyze the element, size, and geometry specific variations of the atomic magnetic moments and their mutual exchange interactions as well as the magnetic anisotropy energy in these systems. Our results show that the atomic spin magnetic moments in the Fe and Co clusters decrease almost linearly with increasing coordination number on all three substrates, while the corresponding orbital magnetic moments appear to be much more sensitive to the local atomic environment. The isotropic exchange interaction among the cluster atoms is always very strong for Fe and Co exceeding the values for bulk bcc Fe and hcp Co, whereas the anisotropic Dzyaloshinski-Moriya interaction is, in general, one or two orders of magnitude smaller when compared to the isotropic one. For the magnetic properties of Ni clusters, the magnetic properties can show quite a different behavior, and we find in this case a strong tendency towards noncollinear magnetism.