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http://elar.urfu.ru/handle/10995/102108
Title: | Suppression of magnetism under pressure in FeS: A DFT+DMFT study |
Authors: | Ushakov, A. V. Shorikov, A. O. Anisimov, V. I. Baranov, N. V. Streltsov, S. V. |
Issue Date: | 2017 |
Publisher: | American Physical Society |
Citation: | Suppression of magnetism under pressure in FeS: A DFT+DMFT study / A. V. Ushakov, A. O. Shorikov, V. I. Anisimov, et al. — DOI 10.1103/PhysRevB.95.205116 // Physical Review B. — 2017. — Vol. 95. — Iss. 20. — 205116. |
Abstract: | We investigate the evolution of the magnetic properties in FeS under pressure and show that these cannot be explained solely in terms of the spin-state transition from a high to low spin state due to an increase of the crystal field. Using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT), our calculations show that at normal conditions the Fe2+ ions are in the 3d6 high-spin (S=2) state, with some admixture of a 3d7L (S=3/2) configuration, where L stands for the ligand hole. Suppressing the magnetic moment by uniform compression is related to a substantial increase in electron delocalization and occupation of several lower spin configurations. The electronic configuration of Fe ions cannot be characterized by a single ionic state, but only by a mixture of the 3d7L,3d8L2, and 3d9L3 configurations at pressures ∼7.5GPa. The local spin-spin correlation function shows well-defined local magnetic moment, corresponding to a large lifetime in the high spin state at normal conditions. Under pressure FeS demonstrates a transition to a mixed state with small lifetimes in each of the spin configurations. © 2017 American Physical Society. |
URI: | http://elar.urfu.ru/handle/10995/102108 |
Access: | info:eu-repo/semantics/openAccess |
SCOPUS ID: | 85023198089 |
PURE ID: | 1811777 |
ISSN: | 24699950 |
DOI: | 10.1103/PhysRevB.95.205116 |
Appears in Collections: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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