Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study.

Dudarev S. L., Botton G. A., Savrasov S. Y., Humphreys C. J., Sutton A. P.

Univ Oxford Dept Mat Parks Rd Oxford Ox1 3ph England
Univ Cambridge Dept Mat Sci & Met Cambridge Cb2 3qz England
Max Planck Inst Festkorperforsch D-70569 Stuttgart Germany

We demonstrate how by taking better account of electron correlations in the 3d shell of metal ions in nickel oxide it is possible to improve the description of both electron energy loss spectra and parameters characterizing the structural stability of the material compared with local spin density functional theory.

Physical Review B, 57 1505-1509, 1998.

Max-Planck Institut für Festkörperforschung;
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