The electronic structure of NiO in the GW approximation

F. Aryasetiawan and O. Gunnarsson
Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany

We present a method for calculating the self-energy in the GW approximation that can be applied to systems containing 3d and 4f electrons. The method is applied to NiO and a gap of \sim 5.5 eV is obtained, which is in reasonable agreement with the experimental value of 4.0 eV. The local density O p-band is also improved. The high binding energy satellite at 8 eV, however, is not obtained and there is no substantial increased of O p-character at the top of the valence band compared to the local density result. Based on our results, we discuss to which extent the GW approximation is capable of describing highly correlated systems such as NiO.

Phys. Rev. Lett. 74, 3221 (1995).

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