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

J Phys Condens Matter. 2014 Nov 26;26(47):475501. doi: 10.1088/0953-8984/26/47/475501. Epub 2014 Oct 29.

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, Cu2O, and TiO2. 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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.