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We present a Density Functional Theory (DFT) based study of the structuraland magnetic properties of the (001) surface of the semiconducting oxideZnFe2O4 (spinel structure). The calculations were performed using the DFT basedab initio plane wave and pseudopotential method as implemented in the QuantumEspresso code. The all electron Full-potential linearized-augmented-plane-wavemethod (FP-LAPW) was also employed to check the accuracy of plane wave method.In both calculations the DFT+U methodology was employed and different (001)surface terminations of ZnFe2O4 were studied: We find that the surfaceterminated in Zn is the stable one. For all the (001) surface terminations ourcalculations predict that the Zn-Fe cationic inversion (antisites), which aredefects in bulk ZnFe2O4, becomes stable and an integral part of the surface.Also, a ferrimagnetic behavior is predicted for the case of antisites in thesuperficial layer. Our results for different properties of the surface ofZnFe2O4 are compared with those obtained in bulk samples and those reported inthe literature.

Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe2O4 surface terminations