The DFT+$\Sigma_2$ method for electron correlation effects at transition metal surfaces

TL;DR

This paper introduces a combined DFT+$$ method that effectively captures electron correlation effects in transition metal surfaces, improving spectral predictions for ferromagnetic thin films compared to standard DFT.

Contribution

The paper develops a novel computational approach integrating DFT and DMFT with a multi-orbital solver for better modeling correlated metallic surfaces.

Findings

Improved spectral function matches photoemission data

Reduced spin-splitting of $d$ states

Narrower spectral width of $d$ states

Abstract

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our implementation is designed to describe ferromagnetic metallic thin films on a substrate. The performances are assessed in detail for a Fe monolayer on a W(110) substrate, a prototypical nanoscale magnetic system. Comparing our results to photoemission data, we find qualitative and quantitative improvements in the calculated spectral function with respect to the results of Density Functional Theory within the local spin density approximation. In particular, the spin-splitting of the $d$ states is drastically reduced and, at the same time, their spectral width becomes narrower. The method is therefore able to account for the main correlation effects in the system.