  The electronic spectrum, energy gap and local magnetic moment of paramagnetic
NiO are computed by using the local density approximation plus dynamical
mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian
obtained within the local density approximation (LDA) is expressed in Wannier
functions basis, with only the five anti-bonding bands with mainly Ni 3d
character taken into account. Complementing it by local Coulomb interactions
one arrives at a material-specific many-body Hamiltonian which is solved by
DMFT together with quantum Monte-Carlo (QMC) simulations. The large insulating
gap in NiO is found to be a result of the strong electronic correlations in the
paramagnetic state. In the vicinity of the gap region, the shape of the
electronic spectrum calculated in this way is in good agreement with the
experimental x-ray-photoemission and bremsstrahlung-isochromat-spectroscopy
results of Sawatzky and Allen. The value of the local magnetic moment computed
in the paramagnetic phase (PM) agrees well with that measured in the
antiferromagnetic (AFM) phase. Our results for the electronic spectrum and the
local magnetic moment in the PM phase are in accordance with the experimental
finding that AFM long-range order has no significant influence on the
electronic structure of NiO.
