Electronic structure of NiO: Correlation and band effects

Abstract

We have performed angle-resolved-photoemission experiments and local-density-functional (LDA) band calculations on NiO to study correlation and band effects of this conceptually important compound. Our experimental result suggests a dual nature of the electronic structure of NiO. On the one hand, the LDA band calculation has some relevance to the electronic structure of NiO, and the inclusion of the antiferromagnetic order is essential. For the lower O 2p bands, the LDA calculation agrees almost perfectly with experimental energy positions and dispersion relations. On the other hand, discrepancies between the experiment and the LDA calculation do exist, especially for the Ni 3d bands and the O 2p bands that are heavily mixed with the Ni 3d bands. It appears that the main discrepancies between the experimental results and the LDA calculation are concentrated in the regions of the insulating gap and the valence-band satellite. In addition to these results, we also report the interesting angle and photon-energy dependence of the satellite emission. The above results show that the angle-resolved-photoemission studies can provide much additional information about the electronic structure of correlated materials like NiO. © 1991 The American Physical Society.