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APS » Journals » Phys. Rev. B » Volume 57 » Issue 3
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Phys. Rev. B 57, 1505–1509 (1998)

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

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S. L. Dudarev
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom

G. A. Botton
Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge CB2 3QZ, United Kingdom

S. Y. Savrasov
Max-Planck-Institut für Festköperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany

C. J. Humphreys
Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge CB2 3QZ, United Kingdom

A. P. Sutton
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom

Received 23 June 1997; published in the issue dated 15 January 1998

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.

© 1998 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.57.1505
DOI:
10.1103/PhysRevB.57.1505
PACS:
71.27.+a, 71.10.-w, 82.80.Pv
 
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