Universität zu Köln

Ushakov, A. V., Streltsov, S. V. and Khomskii, D. I. (2011). Crystal field splitting in correlated systems with negative charge-transfer gap. J. Phys.-Condes. Matter, 23 (44). BRISTOL: IOP PUBLISHING LTD. ISSN 0953-8984

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Abstract

Special features of the crystal field splitting of d-levels in the transition metal compounds with small or negative charge-transfer gaps Delta(CT) are considered. We show that in this case the Coulomb term and the covalent contribution to the t(2g)-e(g) splitting have different signs. In order to check theoretical predictions we carried out ab initio band structure calculations for Cs(2)Au(2)Cl(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 t(2g) ones, which demonstrates that at least in this case the influence of the p-d 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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Ushakov, A. V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Streltsov, S. V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, D. I. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-485463
DOI:	10.1088/0953-8984/23/44/445601
Journal or Publication Title:	J. Phys.-Condes. Matter
Volume:	23
Number:	44
Date:	2011
Publisher:	IOP PUBLISHING LTD
Place of Publication:	BRISTOL
ISSN:	0953-8984
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ELECTRONIC-STRUCTURE; CHLORIDE; SPECTRA Multiple languages Physics, Condensed Matter Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/48546