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

S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton
Phys. Rev. B 57, 1505 – Published 15 January 1998
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Abstract

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.

  • Received 23 June 1997

DOI:https://doi.org/10.1103/PhysRevB.57.1505

©1998 American Physical Society

Authors & Affiliations

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

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Vol. 57, Iss. 3 — 15 January 1998

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