DFT, L(S)DA, LDA plus U, LDA plus DMFT, .... , Whether We do Approach to a Proper Description of Optical Response for Strongly Correlated Systems? / Moskvin A. S. // OPTICS AND SPECTROSCOPY. - 2016. - V. 121, l. 4. - P. 467-477.

ISSN/EISSN:

0030-400X / 1562-6911

Type:

Article

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.

Author keywords:

TRANSITION-METAL MONOXIDES; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; CHARGE-TRANSFER; NIO; OXIDES; ELECTROREFLECTANCE; PHOTOEMISSION; ABSORPTION; CUO

DOI:

10.1134/S0030400X16100167

Web of Science ID:

ISI:000386783000001

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	OCT
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1562-6911
Keywords-Plus	TRANSITION-METAL MONOXIDES; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; CHARGE-TRANSFER; NIO; OXIDES; ELECTROREFLECTANCE; PHOTOEMISSION; ABSORPTION; CUO
Research-Areas	Optics; Spectroscopy
Web-of-Science-Categories	Optics; Spectroscopy
Author-Email	alexander.moskvin@wfu.ru
Funding-Acknowledgement	Government of the Russian Federation {[}02.A03.21.0006]; Ministry of Education and Science of the Russian Federation {[}1437, 2725]
Funding-Text	The research was supported by the Government of the Russian Federation, Program no. 02.A03.21.0006 and by the Ministry of Education and Science of the Russian Federation, projects nos. 1437 and 2725.
Number-of-Cited-References	70
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	10
Journal-ISO	Opt. Spectrosc.
Doc-Delivery-Number	EA7BL