We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide ZnFe 2 O 4 (spinel structure). The calculations were performed using the DFT based ab initio plane wave and pseudopotential method as implemented in the Quantum Espresso code. The all electron Full-potential linearized-augmented-plane-wave method (FP-LAPW) was also employed to check the reproducibility of the plane wave method. In both calculations the DFT+U methodology was employed and different (001) surface terminations of ZnFe 2 O 4 were studied. We find that the surface terminated in Zn is the stable one. For all the (001) surface terminations our calculations predict that the Zn-Fe cationic inversion (antisites), which are defects in bulk ZnFe 2 O 4 , becomes stable and an integral part of the surface. Also, a ferrimagnetic behavior is predicted for the case of anti-sites in the superficial layer. Our results for different properties of the surface of ZnFe 2 O 4 are compared with those obtained in bulk samples and those reported in the literature.

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