Please use this identifier to cite or link to this item:
|Title:||Itinerant Magnetism of Chromium under Pressure: A DFT+DMFT Study|
|Authors:||Belozerov, A. S.|
Katanin, A. A.
Anisimov, V. I.
|Publisher:||IOP Publishing Ltd|
|Citation:||Belozerov A. S. Itinerant Magnetism of Chromium under Pressure: A DFT+DMFT Study / A. S. Belozerov, A. A. Katanin, V. I. Anisimov. — DOI 10.21538/0134-4889-2020-26-3-23-31 // Journal of Physics Condensed Matter. — 2021. — Vol. 33. — Iss. 38. — 385601.|
|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. © 2021 IOP Publishing Ltd.|
DENSITY FUNCTIONAL THEORY
DYNAMICAL MEAN-FIELD THEORY
DENSITY FUNCTIONAL THEORY
MEAN FIELD THEORY
ELECTRONIC AND MAGNETIC PROPERTIES
ELECTRONIC CORRELATION EFFECTS
LOCAL MAGNETIC MOMENTS
|metadata.dc.description.sponsorship:||The authors are grateful to D Volkova for the help with Wannier functions and also to D Gazizova and S Streltsov for useful discussions. The DFT + DMFT calculations were supported by Russian Science Foundation (Project 19-12-00012). The calculations of the particle–hole bubble were supported by the Ministry of Science and Higher Education of the Russian Federation (theme ‘Electron’ No. AAAA-A18-118020190098-5).|
|RSCF project card:||19-12-00012|
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.