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 detailed analysis, of structural properties, reveals that lattice parameters of ytterbium doping shift slightly regarding those of pristine BaTiO_3. The BaO and TiO 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.

稀土掺杂的钙钛矿氧化物显示出具有高介电常数的光电性能变化。本文中，通过第一性原理密度泛函计算研究了do和钡掺杂的BaTiO ₃在Ba和Ti位点的结构，电子和光学特性。Tran-Blaha改良的Becke-Johnson（TB-mBJ）电势和GGA +  U方法已用于确定光电性能。我们探究了在Ti和Ba位掺入BaTiO _3中the的影响通过调整结构的几何形状和电子结构的行为以及介电常数。对结构性能的详细分析表明，regarding掺杂的晶格参数相对于原始BaTiO ₃略有偏移_。由于晶体结构的晶格畸变，Ba O和Ti O键长减小了。能带结构表明掺杂通过产生磁性已引起BaTiO ₃电子性质的各种变化。对于Ba和Ti位点，掺杂都极大地增加了BaTiO _3的介电常数。