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arXiv 0811.2087cond-mat.mtrl-scicond-mat.stat-mech
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针尖尺寸、取向和结构弛豫在磁交换力显微镜和自旋极化扫描隧道显微镜第一性原理研究中的作用

Role of tip size, orientation, and structural relaxations in first-principles studies of magnetic exchange force microscopy and spin-polarized scanning tunneling microscopy

C. Lazo, V. Caciuc H. Hoelscher, S. Heinze

摘要:

采用基于密度泛函理论的第一性原理计算,研究了磁交换力显微镜(MExFM)和自旋极化扫描隧道显微镜(SP-STM)实验中磁性针尖与磁性样品之间的交换作用.作为一个模型针尖样品系统,我们选择Fe针尖和一个单层Fe在W(001),它表现出棋盘式的反铁磁结构,并已在先前的研究与SP-STM和MExFM。我们计算的交换力和能量作为一个功能的尖端样品的距离使用不同的尖端模型,从单个Fe原子到Fe金字塔组成的14个原子。我们发现,由一个单一的Fe原子建模的尖端导致定性不同的尖端样品的相互作用比使用由几个原子组成的集群。增加簇大小改变计算的力,定量地增强可检测的交换力。旋转的尖端相对于表面单元电池只有一个小的影响上的尖端样品力。有趣的是,在最近的和次最近的层从顶点原子的尖端原子上的交换力是不可忽略的,并且可以相反的顶点原子上的小尖端。此外,顶点原子不仅与下面的表面原子相互作用,而且与表面中的最近邻原子相互作用。我们发现针尖和样品的结构弛豫,由于它们的相互作用敏感地依赖于两个系统的磁性对齐。因此,显著的交换力的开始向更大的尖端-样品分离转移,这有利于它们在MExFM中的测量。在小的针尖-样品间距下,针尖顶端和表面原子的结构弛豫可以增强或降低SP-STM测量的磁衬度

英文摘要:

Using first-principles calculations based on density functional theory (DFT), we investigate the exchange interaction between a magnetic tip and a magnetic sample which is detected in magnetic exchange force microscopy (MExFM) and also occurs in spin-polarized scanning tunneling microscopy (SP-STM) experiments. As a model tip-sample system, we choose Fe tips and one monolayer Fe on W(001) which exhibits a checkerboard antiferromagnetic structure and has been previously studied with both SP-STM and MExFM. We calculate the exchange forces and energies as a function of tip-sample distance using different tip models ranging from single Fe atoms to Fe pyramids consisting of up to 14 atoms. We find that modelling the tip by a single Fe atom leads to qualitatively different tip-sample interactions than using clusters consisting of several atoms. Increasing the cluster size changes the calculated forces quantitatively enhancing the detectable exchange forces. Rotating the tip with respect to the surface unit cell has only a small influence on the tip-sample forces. Interestingly, the exchange forces on the tip atoms in the nearest and next-nearest layers from the apex atom are non-negligible and can be opposite to that on the apex atom for a small tip. In addition, the apex atom interacts not only with the surface atoms underneath but also with nearest-neighbors in the surface. We find that structural relaxations of tip and sample due to their interaction depend sensitively on the magnetic alignment of the two systems. As a result the onset of significant exchange forces is shifted towards larger tip-sample separations which facilitates their measurement in MExFM. At small tip-sample separations, structural relaxations of tip apex and surface atoms can either enhance or reduce the magnetic contrast measured in SP-STM

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