Please use this identifier to cite or link to this item: http://elar.urfu.ru/handle/10995/111345
Title: Crystal Field Splitting in Correlated Systems with Negative Charge-transfer Gap
Authors: Ushakov, A. V.
Streltsov, S. V.
Khomskii, D. I.
Issue Date: 2011
Publisher: IOP Publishing
Citation: Ushakov A. V. Crystal Field Splitting in Correlated Systems with Negative Charge-transfer Gap / A. V. Ushakov, S. V. Streltsov, D. I. Khomskii. — DOI 10.21538/0134-4889-2020-26-1-198-211 // Journal of Physics Condensed Matter. — 2011. — Vol. 23. — Iss. 44. — 445601.
Abstract: Special features of the crystal field splitting of d-levels in the transition metal compounds with small or negative charge-transfer gaps ΔCT are considered. We show that in this case the Coulomb term and the covalent contribution to the t2geg splitting have different signs. In order to check theoretical predictions we carried out abinitio band structure calculations for Cs2Au2Cl 6, in which the charge-transfer gap is negative, so that the d-electrons predominantly occupy low-lying bonding states. For these states the eg-levels lie below the t2g ones, which demonstrates that at least in this case the influence of the pd covalency on the total value of the crystal field splitting is stronger than the Coulomb interaction (which would lead to the opposite level order). We also show that the states in the conduction band are made predominantly of p-states of ligands (Cl), with a small admixture of d-states of Au. © 2011 IOP Publishing Ltd.
Keywords: AB INITIO
BAND STRUCTURE CALCULATION
BONDING STATE
CHARGE-TRANSFER GAP
CORRELATED SYSTEMS
COULOMB TERMS
COVALENCIES
CRYSTAL-FIELD SPLITTING
D-ELECTRONS
THEORETICAL PREDICTION
TOTAL VALUES
AMPLIFICATION
CESIUM
ELECTRON MOBILITY
TRANSITION METAL COMPOUNDS
TRANSITION METALS
CHARGE TRANSFER
URI: http://elar.urfu.ru/handle/10995/111345
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 80155190178
PURE ID: 8159283
ISSN: 0953-8984
DOI: 10.21538/0134-4889-2020-26-1-198-211
metadata.dc.description.sponsorship: This work was supported by the German projects SFB 608, DFG GR 1484/2-1 and FOR 1346, by the European project SOPRANO, by the Russian projects RFBR 10-02-00046 and 10-02-96011, by the program of the President of the Russian Federation MK-309.2009.2, the Russian Federal Agency of Science and Innovation N 02.740.11.0217 and the scientific program ‘Development of scientific potential of universities’ N 2.1.1/779.
Appears in Collections:Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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