Ordering of Fe and Zn ions and magnetic properties of FeZnMo3O8
S.V. Streltsov, D.-J. Huang, I.V. Solovyev, D.I. Khomskii
TL;DR
This study investigates the electronic, magnetic, and structural properties of FeZnMo3O8 using GGA+U calculations, revealing ion occupancy preferences and explaining its magnetic structure.
Contribution
It provides new insights into the ion ordering and magnetic interactions in FeZnMo3O8 through first-principles calculations.
Findings
Fe ions prefer octahedral sites; Zn ions prefer tetrahedral sites.
Calculated exchange constants explain the observed magnetic structure.
Structural features are driven by ionic radii differences.
Abstract
In the present paper electronic, magnetic, and structural properties of a novel system FeZnMoO with a polar crystal structure are investigated using GGA+U 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.
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