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arXiv · 2210.00600

Spin-orbit coupling and Kondo resonance in Co adatom on Cu(100) surface: DFT+ED study

A. B. Shick·M. Tchaplianka·A. I. Lichtenstein
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Abstract

We report density functional theory plus exact diagonalization of the multi-orbital Anderson impurity model calculations for the Co adatom on the top of Cu(001) surface. For the Co atom $d$-shell occupation $n_d \approx$ 8, a singlet many-body ground state and Kondo resonance are found, when the spin-orbit coupling is included in the calculations. The differential conductance is evaluated in a good agreement with the scanning tuneling microscopy measurements. The results illustrate the essential role which the spin-orbit coupling is playing in a formation of Kondo singlet for the multi-orbital impurity in low dimensions.

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A. B. Shick, M. Tchaplianka, A. I. Lichtenstein. 2022-10-02. Spin-orbit coupling and Kondo resonance in Co adatom on Cu(100) surface: DFT+ED study. https://doi.org/10.1103/physrevb.106.245115

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