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Accurate high-energy electron diffraction measurements of structure factorsof NiO have been carried out to investigate how strong correlations in the Ni3d shell affect electron charge density in the interior area of nickel ions andwhether the new ab-initio approaches to the electronic structure of stronglycorrelated metal oxides are in accord with experimental observations. Thegeneralized gradient approximation (GGA) and the local spin densityapproximation corrected by the Hubbard U term (LSDA+U) are found to provide theclosest match to experimental measurements. The comparison of calculated andobserved electron charge densities shows that correlations in the Ni 3d shellsuppress covalent bonding between the oxygen and nickel sublattices.Comment: 6 pages, LaTeX and 5 figures in the postscript forma

physical review. b, condensed matter

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

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