On‐site correlation of p‐electron in d10 semiconductor zinc oxide

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 3 d orbital is found to be almost fully filled, but the oxygen 2 p orbital is partially filled. So, the zinc oxide can be approximately regarded as a sort of d 10 semiconductor. Similar to that of d 0 magnets found previously, the on‐site Coulomb repulsion of 2 p orbital in such a d 10 system is shown to be also indispensable in addition to that of 3 d orbital. As the unconventional on‐site Coulomb repulsion of O 2 p is considered, the theoretical results agree with the previous experimental observations satisfactorily. The partial density of states shows significant OZn hybridization in the valence band, but it decreases a little as the on‐site correlations are taken into account. © 2013 Wiley Periodicals, Inc.