Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
S. L. DudarevDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United KingdomGianluigi A. BottonDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United KingdomSergey Y. SavrasovDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United KingdomC. J. HumphreysDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United KingdomAdrian P. SuttonDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
1998en
ABI
Annotatsiya
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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