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arXiv · 1407.3781

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

Georgy Samsonidze·Cheol-Hwan Park·Boris Kozinsky
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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.

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Georgy Samsonidze, Cheol-Hwan Park, Boris Kozinsky. 2014-10-30. Insights and challenges of applying the $GW$ method to transition metal oxides. https://doi.org/10.1088/0953-8984%2F26%2F47%2F475501

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