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VOLUME 109 | ISSUE 12 | PAGE 826
Ordering of Fe and Zn ions and magnetic properties of FeZnMo3O8
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.