Abstract
The generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators. The LDA+U method is based on the model hamiltonian approach and allows to take into account the non-sphericity of the Coulomb and exchange interactions. parameters. Orbital-dependent LDA+U potential gives correct orbital polarization and corresponding Jahn-Teller distortion. To calculate the spectra of the strongly correlated systems the impurity Anderson model should be solved with a many-electron trial wave function. All parameters of the many-electron hamiltonian are taken from LDA+U calculations. The method was applied to NiO and has shown good agreement with experimental photoemission spectra and with the oxygen Kα X-ray emission spectrum.
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Anisimov, V.I. (1995). First-Principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: LDA + U Method. In: Spectroscopy of Mott Insulators and Correlated Metals. Springer Series in Solid-State Sciences, vol 119. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-57834-2_9
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DOI: https://doi.org/10.1007/978-3-642-57834-2_9
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