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Title: Nature of the ferromagnetic ground state in the Mn 4 molecular magnet
Authors: Streltsov, S. V.
Pchelkina, Z. V.
Khomskii, D. I.
Skorikov, N. A.
Anokhin, A. O.
Shvachko, Y. N.
Korotin, M. A.
Anisimov, V. I.
Ustinov, V. V.
Issue Date: 2014
Citation: Nature of the ferromagnetic ground state in the Mn 4 molecular magnet / S. V. Streltsov, Z. V. Pchelkina, D. I. Khomskii, et al. — DOI 10.1103/PhysRevB.89.014427 // Physical Review B - Condensed Matter and Materials Physics. — 2014. — Vol. 89. — Iss. 1. — 014427.
Abstract: Using ab initio band-structure and model calculations, we studied magnetic properties of one of the Mn4 molecular magnets [Mn4(hmp)6], where two types of the Mn ions exist: Mn3+ and Mn2+. The direct calculation of the exchange constants in the GGA+U approximation shows that in contrast to a common belief, the strongest exchange coupling is not between two Mn 3+ ions (Jbb), but along two out of four exchange paths connecting Mn3+ and Mn2+ ions (Jwb). Within the perturbation theory, we performed the microscopic analysis of different contributions to the exchange constants, which allows us to establish the mechanism for the largest ferromagnetic exchange. In the presence of the charge order, the lowest in energy virtual excitations, contributing to the superexchange, will not be those across the Hubbard gap ∼U, but will be those between the Mn3+ and Mn4+ ions, which cost much smaller energy V Together with strong Hund's rule coupling and specific orbital order, this leads to large ferromagnetic exchange interaction for two out of four Mn2+-Mn 3+ pairs. © 2014 American Physical Society.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84895197126
PURE ID: 336133
ISSN: 10980121
DOI: 10.1103/PhysRevB.89.014427
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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