Rare-earth effect on the physical properties of Na$_{0.5}$Bi$_{0.5}$TiO$_3$ system: A Density Functional Theory investigation

Manal Benyoussef; Halima Zaari; Jamal Belhadi; Youssef El Amraoui; Hamid Ez-Zahraouy; Abdelilah Lahmar; Mimoun El Marssi

paper

Rare-earth effect on the physical properties of Na $_{0.5}$ Bi $_{0.5}$ TiO $_{3}$ system: A Density Functional Theory investigation

arXiv:2012.04319

Abstract

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.

arXiv admin note: text overlap with arXiv:2003.03978

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Rare-earth effect on the physical properties of Na0.5​Bi0.5​TiO3​ system: A Density Functional Theory investigation

Abstract

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Rare-earth effect on the physical properties of Na $_{0.5}$ Bi $_{0.5}$ TiO $_{3}$ system: A Density Functional Theory investigation