论文标题
稀土对Na $ _ {0.5} $ bi $ _ {0.5} $ tio $ _3 $ System的物理特性的影响：密度功能理论调查
Rare-earth effect on the physical properties of Na$_{0.5}$Bi$_{0.5}$TiO$_3$ system: A Density Functional Theory investigation
论文作者
论文摘要
na $ _ {0.5} $（bi $ _3 $/4re $ _ {1/4} $）$ _ {0.5} $ _ {0.5} $ tio $ _3 $（RENBT，RE = ND，GD，GD，GD，DY和HO）化合物在使用Pirst-Principles Ondibles of Prance inter-of-intimentient of on ot on of ontriped lineperized the Onter-pransized the of-plapentife the Ondermentiped the of on-prapentiper的旋转框架中进行了研究在Wien2k代码中实现。组合电荷密度分布和Ti K-EDGE X射线吸收光谱表明，具有高极化值的RENBT组合物伴随着较高的TIO $ _6 $畸变，DYNBT和NDNBT化合物。通过磁滞回路的收集，通过实验证实了稀土元素对极化的影响。对化合物的电子特性的研究突出了磁化强度的出现，这是由于稀土元素的4F轨道效应。此外，对化学订购的研究显示，纯净成分的短距离化学排序以及增加掺杂NBT系统的A位置障碍。增加的疾病可能表明在掺杂的组合物中的松弛度性能提高。
Na$_{0.5}$(Bi$_3$/4RE$_{1/4}$)$_{0.5}$TiO$_3$ (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 revealed that the RENBT compositions with high polarization values were accompanied by a higher TiO$_6$ distortion, DyNBT, and NdNBT compounds. The effect of the rare-earth elements on the polarization were confirmed experimentally with the collection of the hysteresis loops. The investigation of the electronic properties of the compounds highlighted the emergence of a magnetization owing to the 4f orbital effect of the rare-earth elements. Besides, the investigation of the chemical ordering showed 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.
