Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach

TL;DR

This paper introduces a self-consistent computational method combining LSDA and DMFT to accurately model electronic structures of correlated systems, demonstrated on transition metals and magnetic multilayers.

Contribution

It develops a self-consistent LSDA+DMFT approach using the EMTO method with a perturbation scheme including T matrix and fluctuation exchange approximation.

Findings

Accurate electronic structures for bulk 3d transition metals.

Significant correlation effects in magnetic heterostructures.

Validation of the method against known systems.

Abstract

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact muffin-tin orbital approach, meanwhile the DMFT uses a perturbation scheme that includes the T matrix with fluctuation exchange approximation. The current LSDA+DMFT implementation fulfills both self-energy and charge self-consistency requirements. We present results on the electronic structure calculations for bulk 3d transition metals (Cr, Fe, and Ni) and for Fe/Cr magnetic multilayers. The latter demonstrates the importance of the correlation effects for the properties of magnetic heterostructures.