Electronic structure and elastic properties of strongly correlated metal oxides from first principles: LSDA+U, SIC-LSDA and EELS study of UO2 and NiO.

Dudarev S. L., Botton G. A., Savrasov S. Y., Szotek Z., Temmerman W. M., Sutton A. P.

Univ Oxford Dept Mat Parks Rd Oxford Ox1 3ph England
Univ Cambridge Dept Mat Sci & Met Cambridge Cb2 3qz England
Univ Oxford Dept Mat Oxford Ox1 3ph England
Max Planck Inst Met Res D-70569 Stuttgart Germany
Serc Daresbury Lab Warrington Wa4 4ad Cheshire England

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 NiO it is possible to arrive at a better description of electron energy loss spectra, cohesive energies and elastic constants uf Loth oxides compared with local spin density functional theory. For NiO we also compare the LSDA + U results and EELS spectra with a self-interaction corrected LSDA calculation.

Physica Status Solidi A, 166 429-443, 1998.

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