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The so-called local density approximation plus the multi-orbital mean-fieldHubbard model (LDA+U) has been implemented within the all-electron projectoraugmented-wave method (PAW), and then used to compute the insulatingantiferromagnetic ground state of NiO and its optical properties. Theelectronic and optical properties have been investigated as a function of theCoulomb repulsion parameter U. We find that the value obtained from constrainedLDA (U=8 eV) is not the best possible choice, whereas an intermediate value(U=5 eV) reproduces the experimental magnetic moment and optical propertiessatisfactorily. At intermediate U, the nature of the band gap is a mixture ofcharge transfer and Mott-Hubbard type, and becomes almost purely of thecharge-transfer type at higher values of U. This is due to the enhancement ofthe oxygen 2p states near the top of the valence states with increasing Uvalue.Comment: 23 pages, 6 figures, submitted to Phys. Rev.

Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO