Dynamical mean-field theory of indirect magnetic exchange

TL;DR

This paper evaluates the effectiveness of real-space dynamical mean-field theory (R-DMFT) in modeling indirect magnetic exchange between adatoms, benchmarking it against exact DMRG solutions in a two-impurity model.

Contribution

It provides a detailed comparison of R-DMFT results with exact DMRG data for a two-impurity Anderson model, highlighting its strengths and limitations in capturing magnetic interactions.

Findings

R-DMFT shows excellent agreement with DMRG in some regimes.

R-DMFT fails to accurately describe certain parameter regimes.

Benchmarking of simplified R-DMFT variants demonstrates their potential and limitations.

Abstract

To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT) appears attractive as it can be applied to systems of almost arbitrary geometry and complexity. While R-DMFT describes the Kondo effect of a single adatom exactly, indirect magnetic (RKKY) exchange is taken into account on an approximate level only. Here, we consider a simplified model system consisting of two magnetic Hubbard sites ("adatoms") hybridizing with a non-interacting tight-binding chain ("substrate surface"). This two-impurity Anderson model incorporates the competition between the Kondo effect and indirect exchange but is amenable to an exact numerical solution via the density-matrix renormalization group (DMRG). The particle-hole symmetric model at half-filling and zero temperature is used to benchmark R-DMFT results for the magnetic coupling between the two adatoms and for the magnetic properties induced in the substrate. In particular, the dependence of the local adatom and the nonlocal adatom-adatom static susceptibilities as well as the magnetic response of the substrate on the distance between the adatoms and on the strength of their coupling with the substrate is studied. We find both, excellent agreement with the DMRG data even on subtle details of the competition between RKKY exchange and the Kondo effect but also complete failure of the R-DMFT, depending on the parameter regime considered. R-DMFT calculations are performed using the Lanczos method as impurity solver. With the real-space extension of the two-site DMFT, we also benchmark a simplified R-DMFT variant.