Magnetoelectric coupling at the NiFe2O4/PZT (001) interface: A density functional theory investigation
Résumé
Magnetoelectric (ME) coupling at the Ferrimagnetic/Ferroelectric NiFe2O4/PbZr0.5Ti0.5O3(001) (NFO/PZT) heterostructure have been investigated using first-principles within density-functional theory in the framework of GGA + U. The (Zr0.5Ti0.5)O-2-terminated and PbO-terminated PZT surfaces are considered at the NiFe2O4/PZT interface (NFO/ZTO and NFO/PbO). Based on the interfacial separation work; our first-principle calculations predict that the (Zr0.5Ti0.5)O-2-terminated PZT surfaces is energetically more favorable than the PbO-terminated PZT surfaces at the NiFe2O4/PZT interface. Moreover, it is found that the magnetoelectric coupling in this system arises from the interface bonding and the electronic origin of the large magnetoelectric coupling at NFO/ZTO interface is due to the hybridizations of orbitals of interface Ni, Fe, T, Zr, O atoms. In addition, the maximum magnetoelectric coefficient of alpha = 3.15 x 10(-10) G.cm/V has been achieved for (Zr0.5Ti0.5)O-2-terminated PZT surfaces in NiFe2O4/PZT interface.