Band structure derived properties of HfO2 from first principles calculations

TL;DR

This study uses first-principles calculations to analyze the electronic and optical properties of various phases of HfO2, highlighting the importance of relativistic effects and matching experimental data.

Contribution

It provides detailed first-principles calculations of HfO2's band structure and optical properties, including relativistic effects, for different crystal phases.

Findings

Relativistic effects significantly influence effective masses and dielectric properties.

Calculated optical properties agree well with experimental data.

Effective masses vary across different HfO2 phases.

Abstract

The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized gradient approximation, and taking into account full-relativistic contributions. From the band structures, the electron- and hole-effective masses were obtained. Relativistic effects play an important role, which is reflected in the effective masses values and in the detailed structure of the dielectric function. The calculated imaginary part of the dielectric function and refractive index are in good agreement with the data reported in the literature.