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Spin–Orbit Coupling and dn–dn Interactions in A3M2X9 Enneahalodimetalates

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Abstract

Structural and magnetic properties in a number of Van Vleck and Curie–Weiss paramagnetics A3M2X9 compounds have been studied with DFT methods. The account of spin–orbit coupling is shown to provide a satisfactory agreement between experimental and calculated data on geometry and the type of magnetism for these compounds. The same level of theory predicts Van Vleck magnetism for all A3M2X9 compounds in the ground state, while thermal excitation increases interatomic metal–metal distances and changes the type of magnetism for M = Ti, V, Cr.

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Acknowledgments

The financial support from Russian Foundation for Basic Research under grants #12-03-00158, #13-03-01261 and #14-03-31333 mol.

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Authors and Affiliations

  1. Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia

    Svetlana G. Kozlova, Maxim R. Ryzhikov, Vladimir A. Slepkov, Svyatoslav P. Gabuda & Vladimir E. Fedorov

  2. Novosibirsk State University, Novosibirsk, Russia

    Svetlana G. Kozlova, Maxim R. Ryzhikov & Vladimir E. Fedorov

  3. Belgorod State Technological University named after V.G. Shukhov, Belgorod, Russia

    Svetlana G. Kozlova

Authors
  1. Svetlana G. Kozlova
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  2. Maxim R. Ryzhikov
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  3. Vladimir A. Slepkov
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  4. Svyatoslav P. Gabuda
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  5. Vladimir E. Fedorov
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Correspondence to Svetlana G. Kozlova.

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Kozlova, S.G., Ryzhikov, M.R., Slepkov, V.A. et al. Spin–Orbit Coupling and dn–dn Interactions in A3M2X9 Enneahalodimetalates. J Clust Sci 26, 17–26 (2015). https://doi.org/10.1007/s10876-014-0752-y

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  • DOI: https://doi.org/10.1007/s10876-014-0752-y

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