  The so-called local density approximation plus the multi-orbital mean-field
Hubbard model (LDA+U) has been implemented within the all-electron projector
augmented-wave method (PAW), and then used to compute the insulating
antiferromagnetic ground state of NiO and its optical properties. The
electronic and optical properties have been investigated as a function of the
Coulomb repulsion parameter U. We find that the value obtained from constrained
LDA (U=8 eV) is not the best possible choice, whereas an intermediate value
(U=5 eV) reproduces the experimental magnetic moment and optical properties
satisfactorily. At intermediate U, the nature of the band gap is a mixture of
charge transfer and Mott-Hubbard type, and becomes almost purely of the
charge-transfer type at higher values of U. This is due to the enhancement of
the oxygen 2p states near the top of the valence states with increasing U
value.
