Ab initio Calculations on the Electronic Properties of Fe-doped LiNbO3 Through Modified Becke-Johnson Exchange Potential

In this work, a theoretical investigation on the effect of Fe on the structural and electronic properties of bulk LiNbO 3 perovskite with different concentrations ( x = 8.33% and 16.66%) was developed using density functional theory (DFT) within Wien2k package. The results indicated that LiNbO 3 exhibits a non-magnetic semiconductor characteristic with an indirect band gap, which is in good agreement with experimental data reported in pertinent literature. The concentration of 8.33% of Fe did not modify the semiconductor behavior of the studied perovskite. However, a remarkable reduction in the band gap energy was found compared to the pure LiNbO 3 material. Furthermore, a concentration of about 16.66% of Fe in LiNbO 3 material showed an outstanding change of the electronic behavior from a semiconductor character of pure LiNbO 3 to a half-metallic behavior. The results yielded by this study prove the possibility to use LiNbO 3 for other technological applications, such as spintronics. This can pave the way to further investigations and research of this kind of materials.