DFT, L(S)DA, LDA+U, LDA+DMFT, …, whether we do approach to a proper description of optical response for strongly correlated systems?


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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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