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14 March 2011 Valence structure of alkaline and post-transition metal oxides
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Proceedings Volume 7940, Oxide-based Materials and Devices II; 79400R (2011)
Event: SPIE OPTO, 2011, San Francisco, California, United States
As a stepping point to predicting band gaps and electronic structure of more complicated materials based on alkaline and post-transition metal oxides, we examine the valence structure of these simple binary oxides using both high resolution X-ray emission spectroscopy and a variety of density functional theory calculations. We confirm that the new modified Becke-Johnson (mBJ) extension of the Perdew-Burke-Ernzerhoff (PBE96) functional provides a good estimate of the band gaps of these materials, but we demonstrate that it does not provide an accurate depiction of the valence structure in post-transition metal oxides. A calculation with an exact Hartree-Fock exchange energy does a better job of calculating the valence structure, but no longer accurately reproduces the band gap. Since we expect that d-p repulsion may play an important role in shaping the band gap, we suggest that combining the valence structure from the latter calculation with the band gap of the former calculation may be the best approach for predicting the electronic structure of more advanced materials based on these post-transition metal oxides precursors.
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John A. McLeod, Robert J. Green, Nikolay A. Skorikov, L. D. Finkelstein, Mahmoud Abu-Samak, Ernst Z. Kurmaev, and Alexander Moewes "Valence structure of alkaline and post-transition metal oxides", Proc. SPIE 7940, Oxide-based Materials and Devices II, 79400R (14 March 2011);

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