Na_(0.5)(Bi_(3/4)RE_(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 ba...Na_(0.5)(Bi_(3/4)RE_(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 reveal that the RENBT compositions with high polarization values are accompanied by a higher TiO_(6)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.展开更多
基金Project supported by the Haute France Region/FEDER(project MASEN)H2020-RISE-ENGIMA-778072 project。
文摘Na_(0.5)(Bi_(3/4)RE_(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 reveal that the RENBT compositions with high polarization values are accompanied by a higher TiO_(6)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.
