Insights and challenges of applying the $GW$ method to transition metal oxides

Abstract

The ab initio $GW$ method is considered as the most accurate approach for calculating the band gaps of semiconductors and insulators. Yet its application to transition metal oxides (TMOs) has been hindered by the failure of traditional approximations developed for conventional semiconductors. In this work, we examine the effects of these approximations on the values of band gaps for ZnO, Cu${}_2$O, and TiO${}_2$. In particular, we explore the origin of the differences between the two widely used plasmon-pole models. Based on the comparison of our results with the experimental data and previously published calculations, we discuss which approximations are suitable for TMOs and why.

This is an author-created, un-copyedited version of an article published in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at doi:10.1088/0953-8984/26/47/475501

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Quasiparticle band structure based on a generalized Kohn-Sham scheme
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Quasiparticle and Optical Properties of Rutile and Anatase TiO${}_2$
• Quasiparticle GW calculations for solids, molecules and 2D materials
• Predictive GW calculations using plane waves and pseudopotentials
• Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
• First-principles DFT+GW study of oxygen vacancies in rutile TiO2

Cited by in corpus (3)

• Reproducibility in $G_0{W}_0$ Calculations for Solids
• Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
• Insulating titanium oxynitride for visible light photocatalysis