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Investigation on the electrical and optical properties of some zinc titanate ceramics

机译:某些钛酸锌陶瓷的电学和光学性能研究

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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 $(50a??600)^{circ}$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.
机译:采用高能球磨技术制备了尖晶石原钛酸锌(SZT)和钙钛矿偏钛酸锌(PZT),烧结温度为$ 800 ^ C。使用X射线衍射和红外(FT-IR)光谱的傅里叶变换对制备的样品进行结构和光学表征。在$(50a≤600)^ {C}温度范围内进行了在$ 800 ^ {C}烧结的PZT和SZT陶瓷的频率相关介电常数的测量。已经报道了制备的纳米晶陶瓷的阻抗谱研究。使用ORCA程序包的计算方法,比较了从FT-IR光谱观察到的经验振动频率。对称性,键,角度或二面角的约束尚未应用于几何优化计算中。在不考虑相对论效应的情况下,对所有原子都研究了具有20%精确交换量的Becke,Lee,Yang,Parr的混合三参数交换相关函数和带有极化函数的Ahlrichs三峰化合价(def2-TZVP)基。 。

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