DFT, L(S)DA, LDA+U, LDA+DMFT, …, whether we do approach to a proper description of optical response for strongly correlated systems?
- Authors: Moskvin A.S.1
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Affiliations:
- Department of Theoretical Physics
- Issue: Vol 121, No 4 (2016)
- Pages: 467-477
- Section: XVI International Feofilov Symposium
- URL: https://journal-vniispk.ru/0030-400X/article/view/165031
- DOI: https://doi.org/10.1134/S0030400X16100167
- ID: 165031
Cite item
Abstract
I present a critical overview of so-called “ab initio” DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3d oxides, in particular, crystal-field and charge transfer transitions as compared with an “old” cluster model that does generalize crystal-field and ligand-field theory. As a most instructive illustration of validity of numerous calculation techniques I address the prototypical 3d insulator NiO predicted to be a metal in frames of a standard LDA (local density approximation) band theory.
About the authors
A. S. Moskvin
Department of Theoretical Physics
Author for correspondence.
Email: alexander.moskvin@urfu.ru
Russian Federation, Yekaterinburg, 620083
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