Effective masses and complex dielectric function of cubic HfO2

TL;DR

This paper calculates the electronic band structure of cubic HfO2 using ab initio methods, deriving effective masses and dielectric functions, and compares results with experimental data.

Contribution

It provides a detailed ab initio analysis of HfO2's electronic properties, including effective masses and dielectric response, with validation against experimental measurements.

Findings

Heavy and light electron effective masses are several times heavier than tunneling effective mass.

Imaginary part of dielectric function matches experimental data below 9.5 eV.

Calculated dielectric function agrees well with spectroscopic ellipsometry measurements.

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 \Gamma-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 \epsilon_2(\omega) 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.