NRG calculations of the ground-state energy: application to the correlation effects in the adsorption of magnetic impurities on metal surfaces

TL;DR

This paper uses a modified numerical renormalization group approach to accurately calculate the ground-state energy of magnetic impurities on metal surfaces, revealing detailed correlation effects and Kondo physics in surface adsorption.

Contribution

It introduces a modified discretization scheme for NRG calculations applied to surface-adsorbed magnetic impurities, enabling detailed analysis of correlation energies and Kondo phenomena.

Findings

Correlation energy peaks in valence-fluctuation regime

Kondo-singlet formation energy is minor in strong-coupling regime

Kondo temperature from binding energy matches thermodynamic estimates

Abstract

The ground-state energy of a quantum impurity model can be calculated using the numerical renormalization group with a modified discretization scheme, with sufficient accuracy to reliably extract physical information about the system. The approach is applied to study binding of magnetic adsorbates modeled by the Anderson-Newns model for chemisorption on metal surfaces. The correlation energy is largest in the valence-fluctuation regime; in the strong-coupling (Kondo) regime the Kondo-singlet formation energy is found to be only a minor contribution. As an application of the method to more difficult surface-science problems, we study the binding energy of a magnetic atom adsorbed near a step edge on a surface with a strongly modulated surface-state electron density. The zero-temperature magnetic susceptibility is determined from the field dependence of the binding energy, thereby providing an independent result for the Kondo temperature TK, which agrees very well with the TK extracted from a thermodynamic calculation.