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| VOLUME 109 (2019) | ISSUE 12 | PAGE 826 |
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Ordering of Fe and Zn ions and magnetic properties of FeZnMo3O8
S. V. Streltsov+*, D.-J. Huang×, I. V. Solovyev*°, D. I. Khomskii∇
+M. N. Mikheev Institute of Metal Physics, Russian Academy of Science, 620041 Ekaterinburg, Russia *Ural Federal University, 620002 Ekaterinburg, Russia ×National Synchrotron Radiation Research Center, 30076 Hsinchu, Taiwan °National Institute for Materials Sciences, Tsukuba, 305-0044 Ibaraki, Japan ∇II. Physikalisches Institut, Universit  t zu K ln, D-50937 Kln, Germany
Abstract
In the present paper electronic, magnetic, and structural properties of a novel system FeZnMo3O8 with a polar crystal structure are investigated using GGA + U (Generalized gradient approximation taking into account Coulomb correlations) calculations. It is shown that Fe ions preferably occupy octahedral and Zn ions tetrahedral positions. This structural feature is caused by different ionic radii of these ions and not by the exchange coupling. The calculated exchange constants naturally explain magnetic structure observed in this material. |