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

AS Belozerov, AA Katanin… - Journal of Physics …, 2021 - iopscience.iop.org
Journal of Physics: Condensed Matter, 2021iopscience.iop.org
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
neighbors in the periodic table, are weak, leading to the quasiparticle mass enhancement
factor m*/m≈ 1.2. Our results for local spin-spin correlation functions and distribution of
weights of atomic configurations indicate that the local magnetic moments are not formed …
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 neighbors in the periodic table, are weak, leading to the quasiparticle mass enhancement factor m*/m≈ 1.2. Our results for local spin-spin correlation functions and distribution of weights 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 Q H=(0, 0, 2π/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 antiferromagnetism at pressure of∼ 9 GPa in agreement with experimental data, although the Néel temperature is significantly overestimated because of the mean-field nature of DMFT.
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