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Title: Hydrogenation-driven formation of local magnetic moments in FeO2 Hx
Authors: Shorikov, A. O.
Poteryaev, A. I.
Anisimov, V. I.
Streltsov, S. V.
Issue Date: 2018
Publisher: American Physical Society
Citation: Hydrogenation-driven formation of local magnetic moments in FeO2 Hx / A. O. Shorikov, A. I. Poteryaev, V. I. Anisimov, et al. — DOI 10.1103/PhysRevB.98.165145 // Physical Review B. — 2018. — Vol. 98. — Iss. 16. — 165145.
Abstract: The electronic and magnetic properties of recently discovered important constituent of the earth's lower mantle FeO2H was investigated by means of the density functional theory combined with the dynamical mean-field theory. The addition of hydrogen to the parent FeO2 compound, which is an uncorrelated bad metal, destroys the most important ingredient of its electronic structure, namely O-O molecular orbitals. In effect, the physical properties of FeO2 and FeO2H turn out to be completely different, FeO2H is a correlated metal with a mass renormalization (m∗/m∼1.7), and the magnetic moments on Fe ions become localized with the Curie-Weiss type of uniform magnetic susceptibility. © 2018 American Physical Society.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85056277507
PURE ID: 8335205
ISSN: 24699950
DOI: 10.1103/PhysRevB.98.165145
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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