Itinerant magnetism of chromium under pressure: a DFT+DMFT study

Abstract

We consider electronic and magnetic properties of chromium, a well-known itinerant antiferromagnet, by a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We find that electronic correlation effects in chromium, in contrast to its neighbours in the periodic table, are weak, leading to the quasiparticle mass enhancement factor $m^{\ast }/m\approx 1.2$. Our results for local spin-spin correlation functions and distribution of weigths of atomic configurations indicate that the local magnetic moments are not formed. Similarly to previous results of DFT at ambient pressure, the non-uniform magnetic susceptibility as a function of momentum possesses close to the wave vector ${\mathbf{Q}}_{\mathrm{H}}=(0,0,2\pi /a)$ ($a$ is the lattice constant) sharp maxima, corresponding to Kohn anomalies. We find that these maxima are preserved by the interaction and are not destroyed by pressure. Our calculations qualitatively capture a decrease of the Néel temperature with pressure and a breakdown of itinerant antiferomagnetism at pressure of $\sim$9 GPa in agreement with experimental data, although the Néel temperature is significantly overestimated because of the mean-field nature of DMFT.

14 pages, 9 figures

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