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

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...

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Bibliographic Details
Published in:arXiv.org 2022-01
Main Authors: Droghetti, Andrea, Radonjić, Miloš M, Halder, Anita, Rungger, Ivan, Chioncel, Liviu
Format: Article
Language:English
Subjects:
Density functional theory
Iron
Mean field theory
Metal surfaces
Substrates
Transition metals
Online Access:Get full text
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.2110.05883