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CONDENSED MATTER
Magnetic structure of Fe$_5$O$_6$: group-theoretical analysis and DFT calculations
V. S. Zhandunab, N. V. Kazaka, D. M. Vasiukovcd a Kirensky Institute of Physics, Federal Research Center KSC, Siberian Branch, Russian Academy of Sciences,
Krasnoyarsk, 660036 Russia
b Krasnoyarsk State Medical University named after Professor L.F. Voino-Yasenetsky, Krasnoyarsk, 660022 Russia
c Division of Synchrotron Radiation Research, Department of Physics, Lund University, Lund, 221 00 Sweden
d Materials Science and Applied Mathematics, Malmö University, 204 06 Malmö, Sweden
Abstract:
The magnetic structure of Fe$_5$O$_6$ is studied using a combination of the group-theoretical analysis and $\mathrm{DFT}+U$ calculations of the electronic spectrum. The calculations are performed for the magnetic $\mathbf{k} = (0, 0, 0)$ vector. The magnetic ground state corresponds to the orthogonal ordering of two magnetic subsystems: the magnetic moments of Fe$^{2+}$/Fe$^{3+}$ ions located at the octahedral sites (slabs of octahedra) are directed along the $c$ axis and are antiferromagnetically ordered, whereas the magnetic moments of Fe$^{2+}$ ions in trigonal prisms forming one-dimensional chains are directed along the $b$ axis and are antiferromagnetically coupled along the $c$ axis. The formation of a nonzero antiferromagnetic component of magnetic moments in the slabs of octahedra directed along the $b$ axis is caused by the effect of magnetic chains on the three-dimensional magnetic structure.
Received: 22.11.2023 Revised: 26.12.2023 Accepted: 29.12.2023
Citation:
V. S. Zhandun, N. V. Kazak, D. M. Vasiukov, “Magnetic structure of Fe$_5$O$_6$: group-theoretical analysis and DFT calculations”, Pis'ma v Zh. Èksper. Teoret. Fiz., 119:4 (2024), 283–288; JETP Letters, 119:4 (2024), 294–298
Linking options:
https://www.mathnet.ru/eng/jetpl7159 https://www.mathnet.ru/eng/jetpl/v119/i4/p283
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