Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/111340
Title: Itinerant Magnetism of Chromium under Pressure: A DFT+DMFT Study
Authors: Belozerov, A. S.
Katanin, A. A.
Anisimov, V. I.
Issue Date: 2021
Publisher: IOP Publishing Ltd
IOP Publishing
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.
Keywords: CHROMIUM
DENSITY FUNCTIONAL THEORY
DYNAMICAL MEAN-FIELD THEORY
ELECTRON CORRELATIONS
ITINERANT MAGNETISM
ANTIFERROMAGNETIC MATERIALS
DENSITY FUNCTIONAL THEORY
DISTRIBUTION FUNCTIONS
MAGNETIC MOMENTS
MAGNETIC SUSCEPTIBILITY
MEAN FIELD THEORY
ATOMIC CONFIGURATION
ELECTRONIC AND MAGNETIC PROPERTIES
ELECTRONIC CORRELATION EFFECTS
ITINERANT ANTIFERROMAGNETISM
ITINERANT ANTIFERROMAGNETS
LOCAL MAGNETIC MOMENTS
URI: http://hdl.handle.net/10995/111340
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85111580841
PURE ID: 22989480
ISSN: 0953-8984
DOI: 10.21538/0134-4889-2020-26-3-23-31
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

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