吸附磁原子易轴各向异性的多粒子效应：Fe在CuN/Cu（100）面上的情况
Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on CuN/Cu(100) surface
摘要：
研究了吸附的易轴磁各向异性磁性原子与衬底导带电子之间的交换相互作用效应。我们使用各向异性近藤模型的系统建模，我们计算的杂质的光谱函数，这是相关的微分电导（dI/dV）光谱测量使用扫描隧道显微镜。为了与CuN/Cu（100）表面上的铁原子的已知实验结果联系起来[Hirjibehedin等人，Science { \bf 317}，1199（2007）]中，我们计算了存在沿所有三个空间方向施加的变化强度的外部磁场的情况下的谱函数。这是可能的，以建立一个上限的耦合常数J：在目前已知的实验结果的磁场范围内（高达7 T），低能量的功能，在计算的光谱与测量的dI/dV光谱吻合得很好，如果交换耦合常数J是最大的一半，为钴原子在同一个表面上。我们表明，对于更高的磁场（8和9 T之间）沿"空心方向“，杂质的能量状态交叉，引起近藤效应，采取的零偏置共振的形式。本文介绍了在无自旋对称性的数值重整化群（NRG）计算中计算整体自旋算符和杂质磁化率张量各分量的期望值的一种方法。附录包含了密度泛函理论（DFT）研究的Cu和Fe吸附在CuN/Cu（100）表面：我们比较磁矩，以及轨道能量，占位，中心，并通过计算最大本地化的Wannier轨道的吸附物的蔓延。
英文摘要：
We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute the impurity spectral function which is related to the differential conductance (dI/dV) spectra measured using a scanning tunneling microscope. To make contact with the known experimental results for iron atoms on the CuN/Cu(100) surface [Hirjibehedin et al., Science {\bf 317}, 1199 (2007)], we calculated the spectral functions in the presence of an external magnetic field of varying strength applied along all three spatial directions. It is possible to establish an upper bound on the coupling constant J: in the range of the magnetic fields for which the experimental results are currently known (up to 7T), the low-energy features in the calculated spectra agree well with the measured dI/dV spectra if the exchange coupling constant J is at most half as large as that for cobalt atoms on the same surface. We show that for even higher magnetic field (between 8 and 9T) applied along the ``hollow direction'', the impurity energy states cross, giving rise to a Kondo effect which takes the form of a zero-bias resonance. The paper introduces an approach for calculating the expectation values of global spin operators and all components of the impurity magnetic susceptibility tensor in numerical renormalization group (NRG) calculations with no spin symmetry. An appendix contains a density-functional-theory (DFT) study of the Cu and Fe adsorbates on CuN/Cu(100) surface: we compare magnetic moments, as well as orbital energies, occupancies, centers, and spreads by calculating the maximally localized Wannier orbitals of the adsorbates.
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