A Theoretical Study of the Effects of Co-Doping Ions at K and Nb Sites on the Properties of KNbO3 Nanoparticles.

Abstract

Using a microscopic model and Green's function theory, we have investigated the co-doping effect on ferroelectric KNbO3 nanoparticles. Let us emphasize that while the doping with transition metal ions at the Nb site leads an increase in the ferromagnetism and a reduction the band gap, it also decreases the ferroelectricity. On the other hand, doping with La or Ba at the K site leads to enhanced polarization, but does not lead to the appearance of ferromagnetism and reduction in the band gap. Therefore, we have studied co-doping with La/Cr and La/Co ions, which leads to increasing the magnetization and polarization as well as to strongly decreasing the band gap energy. Thus, we observe a multiferroic material with room-temperature ferromagnetism and ferroelectricity as well as small band gap energy which can be tuned using various co-doping ions. There is a good agreement with the existing experimental data.