Effective masses and complex dielectric function of cubic HfO2

Abstract

The electronic band structure of cubic HfO2 is calculated using an it ab initio all-electron self--consistent linear augmented plane-wave method, within the framework of the local-density approximation and taking into account full-relativistic contributions. From the band structure, the carrier effective masses and the complex dielectric function are obtained. The Γ-isotropic heavy and light electron effective masses are shown to be several times heavier than the electron tunneling effective mass measured recently. The imaginary part of the complex dielectric function ε_2(ω) is in good agreement with experimental data from ultraviolet spectroscopic ellipsometry measurements in bulk yttria-stabilized HfO2 as well as with those performed in films deposited with the tetrakis diethylamido hafnium precursor for energies smaller than 9.5 eV.