Universität zu Köln

Streltsov, Sergey V., Cao, Gang and Khomskii, Daniel I. (2017). Suppression of magnetism in Ba5AlIr2O11: Interplay of Hund's coupling, molecular orbitals, and spin-orbit interaction. Phys. Rev. B, 96 (1). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

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Abstract

The electronic and magnetic properties of Ba5AlIr2O11 containing Ir-Ir dimers are investigated using the generalized gradient approximation (GGA) and GGA + spin-orbit coupling (SOC) calculations. We found that the strong suppression of the magnetic moment in this compound recently found by Terzic et al. [Phys. Rev. B 91, 235147 (2015)] is not due to charge ordering but is related to the joint effect of the spin-orbit interaction and strong covalency, resulting in the formation of metal-metal bonds. They conspire and act against the intraatomic Hund's rule exchange interaction to reduce total magnetic moment of the dimer. We argue that the same mechanism could be relevant for other 4d and 5d dimerized transition metal compounds.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Streltsov, Sergey V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Cao, Gang UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, Daniel I. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-224643
DOI:	10.1103/PhysRevB.96.014434
Journal or Publication Title:	Phys. Rev. B
Volume:	96
Number:	1
Date:	2017
Publisher:	AMER PHYSICAL SOC
Place of Publication:	COLLEGE PK
ISSN:	2469-9969
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/22464