On-site correlation of p-electron in d10 semiconductor zinc oxide
Article first published online: 23 DEC 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 7, pages 468–472, 5 April 2014
How to Cite
How to cite this article: Int. J. Quantum Chem. 2014, 114, 468–472. DOI: 10.1002/qua.24593, , , .
- Issue published online: 18 FEB 2014
- Article first published online: 23 DEC 2013
- Manuscript Accepted: 18 NOV 2013
- Manuscript Revised: 12 NOV 2013
- Manuscript Received: 17 SEP 2013
- National Basic Research Program of China. Grant Number: 2009CB939901
- Nature Science Foundation of China . Grant Numbers: 11047160, 10874003
- semiconductor oxides;
- Coulomb repulsion;
- on-site correlation
Using GGA+U approach based on the density functional theory, the on-site correlation and the electronic structure of wurtzite zinc oxide are investigated. By atomic population analysis, the zinc 3d orbital is found to be almost fully filled, but the oxygen 2p orbital is partially filled. So, the zinc oxide can be approximately regarded as a sort of d10 semiconductor. Similar to that of d0 magnets found previously, the on-site Coulomb repulsion of 2p orbital in such a d10 system is shown to be also indispensable in addition to that of 3d orbital. As the unconventional on-site Coulomb repulsion of O 2p is considered, the theoretical results agree with the previous experimental observations satisfactorily. The partial density of states shows significant OZn hybridization in the valence band, but it decreases a little as the on-site correlations are taken into account. © 2013 Wiley Periodicals, Inc.