Universität zu Köln

Streltsov, S. V. and Khomskii, D. I. (2018). Cluster Magnetism of Ba4NbMn3O12: Localized Electrons or Molecular Orbitals? Jetp Lett., 108 (10). S. 686 - 691. NEW YORK: MAIK NAUKA/INTERPERIODICA/SPRINGER. ISSN 1090-6487

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Abstract

Recently synthesized Ba4NbMn3O12 belong to cluster magnets that are systems with tightly bound groups of magnetic ions, in this case Mn-3 trimers. Such magnetic clusters can often be described by molecular orbitals, however strong electron correlations may invalidate this description. To understand the electronic and magnetic state of Ba4NbMn3O12 we carried out ab initio calculations and show that this system is better described not in molecular orbitals picture, but as a system with electrons localized on the Mn ions, with strong intracluster and weaker inter-cluster exchange. The calculated spin of the Mn-3 trimer is S = 2, in agreement with the experiment. The predicted magnetic structure of Ba4NbMn3O12 is that of ferromagnetic layers of Mn-3 trimers, stacked antiferromagnetically.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Streltsov, S. V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, D. I. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-166256
DOI:	10.1134/S0021364018220071
Journal or Publication Title:	Jetp Lett.
Volume:	108
Number:	10
Page Range:	S. 686 - 691
Date:	2018
Publisher:	MAIK NAUKA/INTERPERIODICA/SPRINGER
Place of Publication:	NEW YORK
ISSN:	1090-6487
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language LATTICE Multiple languages Physics, Multidisciplinary Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/16625