Structural, Electronic, Optical, Mechanical, And Thermal Properties Of Zirconium Oxide (M-Zro2) Using Density Functional Theory

Abstract

ZrO2 is a ceramic material that has been widely used in modern engineering and industrial fields. To better understand and control ZrO2’s properties in practical applications, it is necessary to investigate its phase structures. The aim of this study was to investigate the structural, electronic, optical, elastic, and Thermal properties of m-ZrO2 using DFT in the local density approximation (LDA) method by Quantum Espresso coding software. In this approximation, the convergence points of the energy cutoff, k-point, and the lattice constant of m-ZrO2 were determined consequently to increase the accuracy of computations. The optimized value of the lattice parameter of m-ZrO2 was measured at 5.22 Å which is consistent with the experimental value. The band gap of m-ZrO2 calculated using DFT within LDA (5eV), is consistent with the experimentally reported value of (5.8eV). The calculated band gap shows that zirconium oxide has semiconducting behavior between the occupied and unoccupied orbitals. The optical properties, such as the imaginary part of the dielectric function (ε2), real part of the dielectric function (ε1), extinction coefficient (k), and the refractive index (n) and absorption coefficient of zirconia obtained using the LDA in the energy range of 0 to 25 eV are also consistent with the available theoretical and experimental values. In addition, the maximum peak for the absorption coefficient was found at about 20 eV for (LDA) calculations. The elastic properties, such as bulk modul.us, shear modulus, Young’s modulus, Poisson’s ratio, Debye temperature, and Debye sound velocity, were computed to investigate the mechanical properties of m-ZrO2. The calculated and the experimental results found to be in good agreement. The result of the elastic parameters confirms that m-ZrO2 is mechanically stable under normal conditions. Temperature-dependent heat capacity, Debye entropy, vibrational energy, vibrational free energy, and the Debye temperature of monoclinic zirconia, from 0 to 800 K, were discussed for their relation to temperature and compared well with those reported in the literature.