IMF2017

Due to technological development, there is more and more need for new materials, which provide new properties and functions; the multiferroic materials are among these materials, and a well-known and studied composition is the BiFeO₃. By modifying this material by substitution with different atoms, it is possible to change its electrical and magnetic properties. In this work, by means of first principles Density Functional Theory calculations, we investigated the structural, electronic and magnetic magnetic properties of Bi_1-xNd_xFeO₃ compositions. To take into account the random distribution of Nd, we used the Special Quasirandom Structure procedure to obtain the structure for each concentration x, ranging from 0.0 to 1.0. The study of the electron density showed that the neodymium doping causes distortions in the structure, and consequently changes the electronic, electrical and magnetic properties. In the band structure and density of states analyses, it was possible to see that the neodymium doping leads to a decrease in the energy gap, and the contribution to the magnetization of the Bi_1-xNd_xFeO₃ ompositions is caused by the iron 3d and the oxygen 2p orbitals.