Abstract
The nuclear quadrupole interaction of $^{67}\mathrm{Zn}$ in the wurtzite structure for ZnO has been studied by the Hartree-Fock cluster procedure including the influence of lattice charges outside the chosen cluster. The nature of convergence of the electric-field gradient with the choice of basis set was studied and it was found important to have a flexible p basis set for oxygen. Additionally, the results using basis sets from neutral oxygen and ${\mathrm{O}}^{2\mathrm{\ensuremath{-}}}$ in a Watson sphere were found to be of comparable magnitude. Our calculated value for the quadrupole coupling constant agrees very well with experiment.
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