Ab initio Studies of the Bi1-xNdxFeO3 Multiferroic compositions

Reference Presenter Authors
08-070 Odair Gonçalves Oliveira Oliveira, O.G.(Maringá State University); Mincache, A.J.(Maringá State University); Perin, G.H.(Maringá State University); Silveira, L.G.(Maringá State University); Dias, G.S.(Maringá State University); Santos, I.A.(Maringa State University); Cótica, L.F.(Maringa State University);

In the last decades the technological advances for applications in new smart devices lead to the development of new materials with new intrinsic properties. As a particular case, materials with perovskite structure have been studied by making compositional modifications to release structural transitions and obtain particular properties. In this sense, perovskite materials with multiferroic properties are very promising and of great technological and academic interest due to correlation between the ferroelectric and (anti)ferromagnetic properties. The understanding of the origins of multiferroic properties is the starting point for obtaining improvements in the control of properties of the materials. As the origin of most of properties of a material can be related to the electronic structure, thus, the study of the ferroic properties of different materials is naturally linked to the study of the electronic structure. For this reason, in this work, we studied the (Bi1-xNdx)FeO3 (x = 0.0, 0.1 and 0.2) compositions through the density functional theory (DFT). It was possible to analyze structural, electronic, electrical and magnetic parameters. We could also see a phase transition from rhombohedral symmetry with space group R3c to an orthorhombic symmetry with space group Pbnm with the x increasing.

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