Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

Thomas Stenbæk Jauho, Thomas Olsen, Thomas Bligaard, Kristian Sommer Thygesen

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Abstract

The renormalized adiabatic PBE (rAPBE) method has recently been shown to comprise a significant improvement over the random phase approximation (RPA) for total energy calculations of simple solids and molecules. Here we consider the formation energies of 19 group I and II metal oxides and a few transition-metal oxides. The mean absolute error relative to experiments is 0.21 eV and 0.38 eV per oxygen atom for rAPBE and RPA, respectively, and thus the rAPBE method greatly improves the description of metal-oxygen bonds across a wide range of oxides. The failure of the RPA can be partly attributed to the lack of error cancellation between the correlation energy of the oxide on the one hand and the bulk metal and oxygen molecule on the other hand, which are all separately predicted much too negative by the RPA. We ascribe the improved performance of the rAPBE to its significantly better description of absolute correlation energies which reduces the need for error cancellation. The rAPBE is just one out of an entire class of renormalized exchange-correlation kernels which should be further investigated.
Original languageEnglish
Article number115140
JournalPhysical Review B
Volume92
Issue number11
Number of pages7
ISSN0163-1829
DOIs
Publication statusPublished - 2015

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©2015 American Physical Society

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