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The magnetism of a Ni monolayer on Vanadium: structure and exchange correlation effects
IEEE Transactions on Nanotechnology ( IF 2.4 ) Pub Date : 2020-01-01 , DOI: 10.1109/tnano.2019.2954274
Amall A. Ramanathan

The influence of structure and exchange correlation on the electronic and magnetic properties of a Nickel monolayer on Vanadium is investigated using the density functional theory with norm-conserving pseudopotentials. The Ni and Ni/V surfaces in the (001) direction have been simulated by using a seven layer slab to calculate the structural, electronic and magnetic properties. The bcc structure of the substrate V induces an artificial bcc structure for the Ni monolayer. This results in a quenching of the Ni surface magnetic moment due to expansion and d band hybridization. The results predict a ferromagnetic p1 × 1 Ni surface with negligible values of moments within the local density approximation (LDA) and the generalized gradient approximation (GGA) exchange correlations. In contrast, there is no agreement for the induced magnetism in the interfacial V layer for the two exchange correlations; the magnetic moment values obtained are ∼zero and 1.32 μB for LDA and GGA respectively.

中文翻译:

钒上镍单层的磁性:结构和交换相关效应

使用具有范数守恒赝势的密度泛函理论研究了结构和交换相关性对钒上镍单层的电子和磁性能的影响。通过使用七层板来计算 (001) 方向的 Ni 和 Ni/V 表面,计算结构、电子和磁性能。衬底 V 的 bcc 结构诱导了 Ni 单层的人工 bcc 结构。由于膨胀和 d 带杂化,这导致 Ni 表面磁矩的淬灭。结果预测铁磁 p1 × 1 Ni 表面在局部密度近似 (LDA) 和广义梯度近似 (GGA) 交换相关性内具有可忽略的矩值。相比之下,对于两种交换相关性,界面 V 层中的感应磁性没有一致;对于 LDA 和 GGA,获得的磁矩值分别为 0 和 1.32 μB。
更新日期:2020-01-01
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