1. DFT, L(S)DA, LDA+U, LDA+DMFT..., whether we do approach to a proper description of optical response for strongly correlated systems?
- Author
-
A. S. Moskvin
- Subjects
Physics ,Condensed matter physics ,Strongly Correlated Electrons (cond-mat.str-el) ,business.industry ,Ab initio ,FOS: Physical sciences ,Charge (physics) ,02 engineering and technology ,Electronic structure ,021001 nanoscience & nanotechnology ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,Electronic, Optical and Magnetic Materials ,Condensed Matter - Strongly Correlated Electrons ,Quantum mechanics ,0103 physical sciences ,Energy spectrum ,Cluster (physics) ,Local-density approximation ,Photonics ,010306 general physics ,0210 nano-technology ,Electronic band structure ,business - Abstract
I present a critical overview of so-called "{\it ab initio}" DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3$d$ 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 3$d$ insulator NiO predicted to be a metal in frames of a standard LDA (local density approximation) band theory., Comment: 21 pages, 1 figure
- Published
- 2023
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