Abstract
Oxide perovskites doped with rare-earth have shown change in optoelectronic properties with high dielectric constants. Herein, the structural, electronic, and optical characteristics of BaTiO3 doped with ytterbium at the Ba and Ti sites were studied by employing the first-principles density functional calculations. The Tran-Blaha modified Becke-Johnson (TB-mBJ) potential and GGA + U approaches have been used for determining the optoelectronic properties. We probed the impact of the ytterbium incorporation at the Ti and Ba sites into BaTiO3 by tuning of the structural geometry and electronic structure behavior and dielectric constants. A de-tailed analysis, of structural properties, reveals that lattice parameters of ytterbium doping shift slightly regarding those of pristine BaTiO3. The Ba-O and Ti-O bond lengths were reduced due to the crystalline structure lattice distortion. The band structures demonstrate that ytterbium doping has induced various changes in the electronic nature of BaTiO3 by creating a magnetism. For both Ba and Ti sites, ytterbium doping has strongly increased the BaTiO3 dielectric constants.