info:eu-repo/semantics/article
Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe2O4 surface terminations
Fecha
2019-09Registro en:
Salcedo Rodriguez, Karen Lizeth; Melo Quintero, Jhon Jaither; Medina Chanduvi, Hugo Harold; Gil Rebaza, Arles Víctor; Faccio, R.; et al.; Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe2O4 surface terminations; Elsevier Science; Applied Surface Science; 499; 9-2019; 143859-143865
0169-4332
CONICET Digital
CONICET
Autor
Salcedo Rodriguez, Karen Lizeth
Melo Quintero, Jhon Jaither
Medina Chanduvi, Hugo Harold
Gil Rebaza, Arles Víctor
Faccio, R.
Adeagbo, W. A.
Hergert, W.
Rodríguez Torres, C. E.
Errico, Leonardo Antonio
Resumen
We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide ZnFe2O4 (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 ZnFe2O4 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 (anti-sites), which are defects in bulk ZnFe2O4, 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 ZnFe2O4 are compared with those obtained in bulk samples and those reported in the literature.