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Updated: Apr 21, 2026

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Insights and challenges of applying the GW method to transition metal oxides
Georgy Samsonidze1, Cheol-Hwan Park, Boris Kozinsky
1Research and Technology Center, Robert Bosch LLC, Cambridge, MA 02142, USA.
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.
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