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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.
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S. L. Dudarev
Gianluigi A. Botton
Sergey Y. Savrasov
Physical review. B, Condensed matter
University of Oxford
University of Cambridge
Max Planck Institute for Solid State Research
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Dudarev et al. (Thu,) studied this question.
www.synapsesocial.com/papers/6985d5ffbaaf5c50b99b37c6 — DOI: https://doi.org/10.1103/physrevb.57.1505
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