Orbital-selective formation of local moments in α -iron: First-principles route to an effective model
A.A. Katanin
1
,
A I Poteryaev
1
,
A. V. Efremov
1
,
A. O. Shorikov
1
,
S L Skornyakov
1
,
S. L. Skornyakov
1
,
M A Korotin
1
,
M. A. KOROTIN
1
,
V.I. Anisimov
1
Publication type: Journal Article
Publication date: 2010-01-14
scimago Q1
wos Q2
SJR: 1.303
CiteScore: 6.2
Impact factor: 3.7
ISSN: 24699950, 24699969, 10980121, 1550235X
Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Abstract
We revisit a problem of theoretical description of alpha-iron. By performing LDA+DMFT calculations in the paramagnetic phase we find that Coulomb interaction and, in particular Hund exchange, yields the formation of local moments in e_g electron band, which can be traced from imaginary time dependence of the spin-spin correlation function. This behavior is accompanied by non-Fermi-liquid behavior of e_g electrons and suggests using local moment variables in the effective model of iron. By investigating orbital-selective contributions to the Curie-Weiss law for Hund exchange I=0.9 eV we obtain an effective value of local moment of e_g electrons 2p=1.04 mu_B. The effective bosonic model, which allows to describe magnetic properties of iron near the magnetic phase transition, is proposed.
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Total citations:
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Citations from 2024:
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(9%)
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Katanin A. et al. Orbital-selective formation of local moments in α -iron: First-principles route to an effective model // Physical Review B. 2010. Vol. 81. No. 4. 045117
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Katanin A., Poteryaev A. I., Poteryaev A. I., Efremov A. V., Shorikov A. O., Skornyakov S. L., Skornyakov S. L., Korotin M. A., KOROTIN M. A., Anisimov V. Orbital-selective formation of local moments in α -iron: First-principles route to an effective model // Physical Review B. 2010. Vol. 81. No. 4. 045117
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TY - JOUR
DO - 10.1103/PhysRevB.81.045117
UR - https://doi.org/10.1103/PhysRevB.81.045117
TI - Orbital-selective formation of local moments in α -iron: First-principles route to an effective model
T2 - Physical Review B
AU - Katanin, A.A.
AU - Poteryaev, A I
AU - Poteryaev, Alexander I.
AU - Efremov, A. V.
AU - Shorikov, A. O.
AU - Skornyakov, S L
AU - Skornyakov, S. L.
AU - Korotin, M A
AU - KOROTIN, M. A.
AU - Anisimov, V.I.
PY - 2010
DA - 2010/01/14
PB - American Physical Society (APS)
IS - 4
VL - 81
SN - 2469-9950
SN - 2469-9969
SN - 1098-0121
SN - 1550-235X
ER -
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BibTex (up to 50 authors)
Copy
@article{2010_Katanin,
author = {A.A. Katanin and A I Poteryaev and Alexander I. Poteryaev and A. V. Efremov and A. O. Shorikov and S L Skornyakov and S. L. Skornyakov and M A Korotin and M. A. KOROTIN and V.I. Anisimov},
title = {Orbital-selective formation of local moments in α -iron: First-principles route to an effective model},
journal = {Physical Review B},
year = {2010},
volume = {81},
publisher = {American Physical Society (APS)},
month = {jan},
url = {https://doi.org/10.1103/PhysRevB.81.045117},
number = {4},
pages = {045117},
doi = {10.1103/PhysRevB.81.045117}
}
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