Optical properties of CeO2 using screened hybrid functional and GW+U methods

TL;DR

This study compares three first-principles computational methods to accurately predict the optical spectra of CeO2, demonstrating that HSE+U provides results closely matching experimental data.

Contribution

It systematically evaluates the effectiveness of HSE, HSE+U, and GW+U methods for modeling CeO2's optical properties, highlighting the accuracy of HSE+U.

Findings

HSE+U results align well with experimental spectra

Optical dielectric function features are accurately reproduced

Adsorption spectrum and energy loss function match experiments

Abstract

The optical spectra of CeO2 have been systematically investigated using three first-principles computational approaches for comparison, namely, the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional, HSE+\emph{U}, and \emph{GW}+\emph{U}. Our results show that by using the HSE+\emph{U} method, the calculated electronic structures are in good agreement with experimental spectra and the resulting imaginary part of the optical dielectric function spectrum well reproduces the main features exhibited in experimental observations. The important adsorption spectrum and energy loss function also accord well with the experimental results.