Electron-energy-loss spectra and the structural...

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

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.

Authors

Dudarev SL; Botton GA; Savrasov SY; Humphreys CJ; Sutton AP

Journal

Physical Review B, Vol. 57, No. 3, pp. 1505–1509

Publisher

American Physical Society (APS)

Publication Date

January 15, 1998

DOI

10.1103/physrevb.57.1505

ISSN

2469-9950

Associated Experts

Gianluigi Botton

Professor Emeritus, Faculty of Engineering

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