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Proceedings Paper

Valence structure of alkaline and post-transition metal oxides
Author(s): John A. McLeod; Robert J. Green; Nikolay A. Skorikov; L. D. Finkelstein; Mahmoud Abu-Samak; Ernst Z. Kurmaev; Alexander Moewes
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Paper Abstract

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.

Paper Details

Date Published: 14 March 2011
PDF: 9 pages
Proc. SPIE 7940, Oxide-based Materials and Devices II, 79400R (14 March 2011); doi: 10.1117/12.881181
Show Author Affiliations
John A. McLeod, Univ. of Saskatchewan (Canada)
Robert J. Green, Univ. of Saskatchewan (Canada)
Nikolay A. Skorikov, Institute of Metal Physics (Russian Federation)
L. D. Finkelstein, Institute of Metal Physics (Russian Federation)
Mahmoud Abu-Samak, Al-Hussein Bin Talal Univ. (Jordan)
Ernst Z. Kurmaev, Institute of Metal Physics (Russian Federation)
Alexander Moewes, Univ. of Saskatchewan (Canada)

Published in SPIE Proceedings Vol. 7940:
Oxide-based Materials and Devices II
Ferechteh Hosseini Teherani; David C. Look; David J. Rogers, Editor(s)

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