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

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 Qu...

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Detalles Bibliográficos
Autores: Salcedo Rodríguez, Karen Lizeth, Melo Quintero, Jhon Jaither, Medina Chanduví, Hugo Harold, Gil Rebaza, Arles Víctor, Faccio, Ricardo, Adeagbo, Waheed A., Hergert, Wolfram, Rodríguez Torres, Claudia Elena, Errico, Leonardo Antonio
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2020
País:Argentina
Institución:Universidad Nacional de La Plata
Repositorio:SEDICI (UNLP)
Idioma:inglés
OAI Identifier:oai:sedici.unlp.edu.ar:10915/129527
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/129527
Access Level:acceso abierto
Palabra clave:Ciencias Exactas
Física
Zn-ferrite
Surface termination
Electronic structure
Magnetic response
Ab initio
Descripción
Sumario: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 (antisites), 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.

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