Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements

Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate: how strong correlations in th e Ni 3d shell affect electron charge density in the interior area of nickel ions and whether the nb initio approaches to the electronic structure of s trongly correlated metal oxides are in accord with experimental observation s. The generalized gradient approximation and the local spin density approx imation corrected by the Hubbard U term are found to provide the closest ma tch to experimental measurements. The comparison of calculated and observed electron charge densities shows that correlations in the Ni 3d shell suppr ess covalent bonding between the oxygen and nickel sublattices.