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|Title:||Crystal Field Splitting in Correlated Systems with Negative Charge-transfer Gap|
|Authors:||Ushakov, A. V.|
Streltsov, S. V.
Khomskii, D. I.
|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.|
BAND STRUCTURE CALCULATION
TRANSITION METAL COMPOUNDS
|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, проиндексированные в SCOPUS и WoS CC|
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