First-principles study of structural, optical and elastic properties of cubic HfO2

The structural, optical and elastic properties of cubic HfO2 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The ground-state properties such as lattice parameter and bulk modulus were calculated and these results are in favorable agreement with the previous work. The complex dielectric function, refractive index, extinction coefficient, complex conductivity function, energy-loss spectrum, absorption coefficient and optical reflectivity are calculated and the peak position distributions of imaginary parts of the complex dielectric function have been explained. The calculated elastic properties are consistent with other calculated results.