Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC‐LSDA and EELS Study of UO2 and NiO

We compare experimentally observed electron energy loss spectra (EELS) of uranium dioxide UO2 and nickel monoxide NiO with the results of ab‐initio calculations carried out by using a method combining the local spin density approximation and the Hubbard U term (the LSDA + U method). We show that by taking better account of strong Coulomb correlations between electrons in the 5f shell of uranium ions in UO2 and in the 3d shell of nickel ions in …