Na_0.5(Bi_3/4RE_1/4)_0.5TiO₃ (RENBT, RE = Nd, Gd, Dy, and Ho) compounds were investigated in the framework of first-principles calculations using the full potential linearized augmented plane wave (FP-LAPW) method based on the spin-polarized density functional theory implemented in the WIEN2k code. Combined charge density distribution and Ti K-edge X-ray absorption spectra reveal that the RENBT compositions with high polarization values are accompanied by a higher TiO₆ distortion, DyNBT, and NdNBT compounds. The effect of the rare-earth elements on the polarization is confirmed experimentally with the collection of the hysteresis loops. The investigation of the electronic properties of the compounds highlights the emergence of a magnetization owing to the 4f orbital effect of the rare-earth elements. Besides, the investigation of the chemical ordering shows a short-range chemical ordering for the pure composition and an increased A-site disorder for dysprosium doped NBT system. The increased disorder may speak for increased relaxor properties in the RE doped compositions.

使用_全势线性增强_平面波（FP _{_} _ -LAPW) 方法基于在 WIEN2k 代码中实现的自旋极化密度泛函理论。结合电荷密度分布和 Ti K 边 X 射线吸收光谱表明，具有高极化值的 RENBT 组合物伴随着更高的 TiO ₆畸变、DyNBT 和 NdNBT 化合物。稀土元素对极化的影响通过磁滞回线的收集通过实验得到证实。对化合物电子特性的研究强调了由于稀土元素的 4f 轨道效应而出现的磁化。此外，对化学有序性的研究表明，纯成分的短程化学有序性和镝掺杂的 NBT 体系的 A 位无序性增加。增加的无序可能说明在 RE 掺杂的组合物中增加了弛豫特性。