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      Permanent link:
      https://www.ias.ac.in/article/fulltext/pram/092/03/0046

    • Keywords

       

      Crystals; density functional theory; dielectric relaxation; impedance spectroscopy; mechano-chemical synthesis

    • Abstract

       

      The ceramics of spinel zinc orthotitanate (SZT) and perovskite zinc metatitanate (PZT) sintered at $800^{\circ}$C have been prepared using the high-energy ball milling technique. The structural and optical characterisation of the prepared samples has been performed using X-ray diffraction and Fourier transformation of infrared (FT-IR)spectroscopy analysis. The measurements of frequency-dependent dielectric constant of the PZT and SZT ceramics sintered at $800^{\circ}$C have been performed in the $(50−600)^{\circ}$C temperature range. Impedance spectroscopy studies have been reported for the prepared nanocrystalline ceramics. The empirical vibrational frequencies observed from the FT-IR spectra have been compared using the computational method of ORCA program package. Constraints for symmetry, bonds, angles or dihedral angles have not been applied in the geometry optimisation calculations. Hybrid three-parameter exchange-correlation functional of Becke, Lee, Yang, Parr with 20% amount of exact exchange and Ahlrichs triple-zeta valence (def2-TZVP) basis set with polarisation function have been investigated for all atoms without considering the relativistic effects.

    • Author Affiliations

       

      MITESH CHAKRABORTY1 VINEET KUMAR RAI2 KUNTAL MITRA3

      1. Department of Physics, St. Xavier’s College, Ranchi 834 001, India
      2. Laser and Spectroscopy Laboratory, Department of Applied Physics, Indian Institute of Technology (Indian School of Mines), Dhanbad 826 004, India
      3. Department of Physics, National Institute of Technology, Rourkela 769 008, India
    • Dates

       
  • Pramana – Journal of Physics | News

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