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

Abstract

We present a detailed study of local and nonlocal correlations in the electronic structure of elemental transition metals carried out by means of the quasiparticle self-consistent GW ($\mathrm{QS}\mathit{GW}$) 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 a case study. (i) We find that the properties of Fe are very well described by $\mathrm{QS}\mathit{GW}$. 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 $\mathrm{QS}\mathit{GW}$ also in metallic systems. (ii) Nonetheless $\mathrm{QS}\mathit{GW}$ 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 $\mathrm{QS}\mathit{GW}$ with local spin fluctuations in 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 nonlocal correlations are included through $\mathrm{QS}\mathit{GW}$.