The electronic band structure of cubic Hf O2 is calculated using an 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 -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 2 (ω) is in good agreement with experimental data from ultraviolet spectroscopic ellipsometry measurements in bulk yttria-stabilized Hf O2 as well as with those performed in films deposited with the tetrakis diethylamido hafnium precursor for energies smaller than 9.5 eV.
Bibliographical noteFunding Information:
The authors acknowledge the financial support received from FAPESP and the Brazilian National Research Council (CNPq) under contract NanoSemiMat/CNPq # 550.015/01-9. Dr. A. Donegan is thanked for a critical reading of the manuscript.