LAUSR

Abstract In this manuscript, a theoretical methodology was employed to propose new multiferroic materials by chemical modification in R3c structure resulting on ANiO3 (A = Ti, Ge, Zr, Sn, Hf and Pb) materials. Furthermore, our theoretical approach represents an important advance in multiferroic materials study since it presents the first comprehensive first-principles simulation of magnetoelectric coupling for the investigated materials. Our results describe how the magnetoelectric coupling occurs on the investigated materials, since it has not been theoretically evidenced yet. The magnetic and ferroelectric properties are oriented along z and x direction, respectively, and a perturbation in one property automatically changes the other, as demonstrated for BiFeO3 materials. The electronic structure evidences a particular behavior on energy levels of Ni atoms as a consequence of ferromagnetic ordering. The proposed multiferroic materials exhibit good magnetic and ferroelectric properties and represent important alternatives for development of technological devices based on multiferroism.