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- W2025709118 abstract "Using ab initio band-structure and model calculations, we studied magnetic properties of one of the Mn${}_{4}$ molecular magnets [Mn${}_{4}$(hmp)${}_{6}$], where two types of the Mn ions exist: Mn${}^{3+}$ and Mn${}^{2+}$. The direct calculation of the exchange constants in the GGA$phantom{rule{0.16em}{0ex}}+phantom{rule{0.16em}{0ex}}U$ approximation shows that in contrast to a common belief, the strongest exchange coupling is not between two Mn${}^{3+}$ ions (${J}_{bb}$), but along two out of four exchange paths connecting Mn${}^{3+}$ and Mn${}^{2+}$ ions (${J}_{wb}$). 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 $ensuremath{sim}U$, but will be those between the Mn${}^{3+}$ and Mn${}^{4+}$ ions, which cost much smaller energy $V$ ($ensuremath{ll}U$). Together with strong Hund's rule coupling and specific orbital order, this leads to large ferromagnetic exchange interaction for two out of four Mn${}^{2+}$-Mn${}^{3+}$ pairs." @default.
- W2025709118 created "2016-06-24" @default.
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- W2025709118 date "2014-01-30" @default.
- W2025709118 modified "2023-09-26" @default.
- W2025709118 title "Nature of the ferromagnetic ground state in the Mn4molecular magnet" @default.
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- W2025709118 doi "https://doi.org/10.1103/physrevb.89.014427" @default.
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