Self-energies in itinerant magnets: A focus on Fe and Ni

TL;DR

This paper evaluates the effectiveness of QSGW and DMFT methods in describing the electronic structure of Fe and Ni, demonstrating high accuracy for Fe and improved results for Ni when combining both methods.

Contribution

It introduces a combined QSGW + DMFT approach to better capture local and non-local correlations in transition metals, especially Ni.

Findings

QSGW accurately describes Fe's electronic properties.

Combining QSGW with DMFT improves Ni's ARPES data fit.

Non-local correlations are key for accurate metallic systems.

Abstract

We present a detailed study of local and non-local correlations in the electronic structure of elemental transition metals carried out by means of the Quasiparticle Self-consistent GW (QSGW ) and Dynamical Mean Field Theory (DMFT). Recent high resolution ARPES and Haas-van Alphen data of two typical transition metal systems (Fe and Ni) are used as case study. (i) We find that the properties of Fe are very well described by QSGW. Agreement with cyclotron and very clean ARPES measurements is excellent, provided that final-state scattering is taken into account. This establishes the exceptional reliability of QSGW also in metallic systems. (ii) Nonetheless QSGW alone is not able to provide an adequate description of the Ni ARPES data due to strong local spin fluctuations. We surmount this deficiency by combining nonlocal charge fluctuations in QSGW with local spin fluctuations in DMFT (QSGW + 'Magnetic DMFT'). (iii) Finally we show that the dynamics of the local fluctuations are actually not crucial. The addition of an external static field can lead to similarly good results if non-local correlations are included through QSGW.