Effect of Non-Muffin-Tin Potential on Electronic Structure of NiO

The electronic structure of NiO has been calculated within the self-consistent local spin density approximation(LSDA) as well as with on-site Coulomb interaction(LSDA+U) method. Considering NiO as a typical ionic crystal, the linear muffin-tin orbitals with the ionic sphere approximation method is used. The effect of non-spherical crystalline field is taken into account precisely. The obtained energy-dispersion bands are in agreement with the recent angle-resolved-photoemission spectra.