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

Abstract

Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and whether the new ab-initio approaches to the electronic structure of strongly correlated metal oxides are in accord with experimental observations. The generalized gradient approximation (GGA) and the local spin density approximation corrected by the Hubbard U term (LSDA+U) are found to provide the closest match to experimental measurements. The comparison of calculated and observed electron charge densities shows that correlations in the Ni 3d shell suppress covalent bonding between the oxygen and nickel sublattices.

6 pages, LaTeX and 5 figures in the postscript format

References in corpus (1)

• Orbital polarization in LiVO_2 and NaTiO_2

Cited by in corpus (11)

• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• Extended DFT+U+V method with on-site and inter-site electronic interactions
• Inelastic X-ray Scattering by Electronic Excitations in Solids at High Pressure
• Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides
• Layer Hall effect induced by hidden Berry curvature in antiferromagnetic insulators
• Crystal structure optimisation using an auxiliary equation of state
• Magnetic Fluctuations and the Spin-Orbit Interaction in Mott Insulating CoO
• Cross-scale covariance for material property prediction
• Validation of density functionals for transition metals and intermetallics using data from quantitative electron diffraction
• Measuring Density Functional Parameters from Electron Diffraction Patterns
• Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites