LAUSR

In this work, a theoretical investigation on the effect of Fe on the structural and electronic properties of bulk LiNbO3 perovskite with different concentrations (x = 8.33% and 16.66%) was developed using density functional theory (DFT) within Wien2k package. The results indicated that LiNbO3 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 LiNbO3 material. Furthermore, a concentration of about 16.66% of Fe in LiNbO3 material showed an outstanding change of the electronic behavior from a semiconductor character of pure LiNbO3 to a half-metallic behavior. The results yielded by this study prove the possibility to use LiNbO3 for other technological applications, such as spintronics. This can pave the way to further investigations and research of this kind of materials.