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 FeZnMo${}_3$O${}_8$ 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.

References in corpus (7)

• Unveiling hidden ferrimagnetism and giant magnetoelectricity in polar magnet Fe2Mo3O8
• Covalent bonds against magnetism in transition metal compounds
• A note on cluster methods for strongly correlated electron systems
• High-temperature terahertz optical diode effect without magnetic order in polar FeZnMo${}_3$O${}_8$
• Diagonal magnetoelectric susceptibility and effect of Fe-doping in a polar ferrimagnet Mn2Mo3O8
• Unexpected 3+ valence of iron in FeO${}_2$, a geologically important material lying "in between" oxides and peroxides
• Electromagnon resonance in a collinear spin state of a polar antiferromagnet Fe2Mo3O8

Cited by in corpus (7)

• Orbital effects in solids: basics, recent progress and opportunities
• Magnetization reversal through an antiferromagnetic state
• Magnetic and vibronic THz excitations in Zn doped Fe${}_2$Mo${}_3$O${}_8$
• Band-Mott mixing hybridizes the gap in Fe${}_2$Mo${}_3$O${}_8$
• Nonlinear spin current of photoexcited magnons in collinear antiferromagnets
• Optical magnetoelectric effect in the polar honeycomb antiferromagnet Fe2Mo3O8
• Controlled growth of polar altermagnets via chemical vapor transport