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Spinel ferrites in general show a rich interplay of structural, electronic,and magnetic properties. Here, we particularly focus on zinc ferrite (ZFO),which has been observed experimentally to crystallise in the cubic $normal$spinel structure. However, its magnetic ground state is still under dispute. Inaddition, some unusual magnetic properties in ZFO thin films or nanostructureshave been explained by a possible partial cation inversion and a differentmagnetic interaction between the two cation sublattices of the spinel structurecompared to the crystalline bulk material. Here, density functional theory hasbeen applied to investigate the influence of different inversion degrees andmagnetic couplings among the cation sublattices on the structural, electronic,magnetic, and optical properties. Effects of exchange and correlation have beenmodelled using the generalised gradient approximation (GGA) together with theHubbard `+$U$' parameter, and the more elaborate hybrid functional PBE0. Whilethe GGA+$U$ calculations yield an antiferromagnetically coupled $normal$ spinelstructure as the ground state, in the PBE0 calculations the ferromagneticallycoupled $normal$ spinel is energetically slightly favoured, and the hybridfunctional calculations perform much better with respect to structural,electronic and optical properties.

Electronic and optical properties of spinel zinc ferrite: $Ab$ $initio$ hybrid functional calculations