Charge distribution around Ba-O and Ti-O bonds in BaTi1-xZrxO3 through powder X-ray diffraction

• 作 者: Jegannathan Mangaiyarkkarasi Ramachandran Saravanan
• 机 构: Post Graduate and Research Department of Physics,Nadar Mahajana Sangam S.Vellaichamy Nadar College,N
• 出 处: 稀有金属（英文版）
• 发表日期: 2021年12期
• 关键词: Barium zirconium titanate Structure factors Electron density Rietveld analysis M

Ferroelectric lead-free BaTi1-xZrxO3 ceramic powder samples with various compositions (x =0,0.04,0.06) have been synthesized by conventional high-tem-perature solid-state reaction method at 1450 ℃ for 10 h.Influences of Zr doping on the inter-atomic bonding and charge density distributions inside the lattice structure of BaTiO3 were analyzed through powder X-ray diffraction(XRD) and maximum entropy method.Lattice parameter and cell volume values are found to be increasing with the incorporation of Zr content.Calculated average grain sizes are found to be in the range of 23-28 nm.Maximum entropy mapping of electron density analysis reveals the reduction in ionic nature along Ba-O bond and the enhancement of covalent nature along Ti-O bond.Energy band gap values were determined from ultraviolet-visible(UV-Vis) spectra.Surface morphology and microstruc-tures of the samples were analyzed from scanning electron microscopy (SEM) micrographs.Particles with irregular sizes were observed in all the prepared ceramics.Stoi-chiometry of the samples was further confirmed by energy-dispersive X-ray spectroscopy (EDAX).