IMF2017

The microscopic changes of the ferroic and multiferroic properties of the AlFeO₃, AlFe_1-xA_xO₃ (with A = Mn or Co) and Al_1-xGa_xFeO₃ compositions has been carefully investigated by add different dopant in your structure. Ab initio density functional theory calculations have been used to obtain electron density distributions and the electric polarization. The studies of chemical bonds shows how the atoms dopant interferes in the bonds between Fe(3d) and O(2p) ions, changing the shorter/longer and stronger/weaker bonds, which leads to changes in the electric polarization. Density of states calculations showed a magnetic polarization as a result of a weak ferromagnetic ordering. The results showed that AlFeO₃ and its derivatives compositions is a multiferroic material and can have an magnetoelectric coupling.