Mechanical, electronic, chemical bonding and optical properties of cubic BaHfO 3: First-principles calculations

Abstract

We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, mechanical, electronic, chemical bonding and optical properties of cubic BaHfO 3. The calculated lattice parameter and independent elastic constants are in good agreement with previous theoretical and experimental work. The bulk, shear and Young’s modulus, Poisson coefficient, compressibility and Lamé constants are obtained using Voigt–Reuss–Hill method and the Debye temperature is estimated using Debye–Grüneisen model, which are consistent with previous results. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions of cubic BaHfO 3, the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption efficient, loss function and complex conductivity function are calculated. Then, we have explained the origins of spectral peaks on the basis of the theory of crystal-field and molecular-orbital bonding.