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The effects of including the Hubbard on-site Coulombic correction to thestructural parameters and valence energy states of wurtzite ZnO was explored.Due to the changes in the structural parameters caused by correction ofhybridization between Zn d states and O p states, suitable parameters ofHubbard terms have to be determined for an accurate prediction of ZnOproperties. Using the LDA+${U}$ method by applying Hubbard corrections $U_p$ toZn 3d states and $U_p$ to O 2p states, the lattice constants wereunderestimated for all tested Hubbard parameters. The combination of both $U_d$and $U_p$ correction terms managed to widen the band gap of wurtzite ZnO to theexperimental value. Pairs of $U_p$ and $U_p$ parameters with the correctpositioning of d-band and accurate bandwidths were selected, in addition topredicting an accurate band gap value. Inspection of vibrational properties,however, revealed mismatches between the estimated gamma phonon frequencies andexperimental values. The selection of Hubbard terms based on electronic bandproperties alone cannot ensure an accurate vibrational description in LDA+${U}$calculation.

Effects of Hubbard term correction on the structural parameters and electronic properties of wurtzite Zn