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Local electronic structure around a single Kondo impurity

机译：单个近藤杂质周围的局部电子结构

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摘要

The local electronic structure due to the adsorption of Co on Cu(111) is studied using an embedded cluster model, in which the crystal background is taken into account via an effective density functional theory (DFT)-based potential. This approach goes beyond the usual single-impurity Anderson model, where the ground state consists of a singly occupied impurity whose moment is compensated by the background conduction electrons. Ab initio correlated wave function calculations for the embedded cluster provide an alternative picture for this ground state and indicate that the quenching of the Co magnetic moment is due to the formation of metal-metal bonds with the Cu substrate. Low-lying excitations are also studied within the embedding model, and our results are discussed in the context of scanning tunneling microscopy experiments (Manoharan, H.C.; Lutz, C.P.; Eigler, D.M. Nature 2000, 403, 512), which find a sharp tunneling resonance localized in the vicinity of the Co adatom.
机译：使用嵌入的簇模型研究了由于Co在Cu（111）上的吸附而引起的局部电子结构，其中通过基于有效密度泛函理论（DFT）的电势考虑了晶体背景。这种方法超越了通常的单杂质安德森模型，在该模型中，基态由单个占据的杂质组成，该杂质的力矩由背景传导电子补偿。嵌入簇的从头算相关波函数计算提供了该基态的替代图片，并表明Co磁矩的猝灭是由于与Cu基底形成了金属-金属键。还在嵌入模型中研究了低地激发，并在扫描隧道显微镜实验的背景下讨论了我们的结果（Manoharan，HC; Lutz，CP; Eigler，DM Nature 2000，403，512），发现了清晰的隧道效应共振局限在Co原子附近。

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