TY - JOUR

T1 - Itinerant magnetism of chromium under pressure

T2 - A DFT+DMFT study

AU - Belozerov, A. S.

AU - Katanin, A. A.

AU - Anisimov, V. I.

N1 - Publisher Copyright:
© 2021 IOP Publishing Ltd.

PY - 2021/9

Y1 - 2021/9

N2 - 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.

AB - 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.

KW - chromium

KW - density functional theory

KW - dynamical mean-field theory

KW - electron correlations

KW - itinerant magnetism

UR - http://www.scopus.com/inward/record.url?scp=85111580841&partnerID=8YFLogxK

U2 - 10.1088/1361-648X/ac1090

DO - 10.1088/1361-648X/ac1090

M3 - Article

C2 - 34198275

AN - SCOPUS:85111580841

VL - 33

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

SN - 0953-8984

IS - 38

M1 - 385601

ER -