Universität zu Köln

Komleva, Evgenia, V, Khomskii, Daniel, I and Streltsov, Sergey, V (2020). Three-site transition-metal clusters: Going from localized electrons to molecular orbitals. Phys. Rev. B, 102 (17). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

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Abstract

Investigation of the recently synthesized series of isostructural compounds Ba4NbTM3O12 (TM = Mn, Rh, and Ir) with transition-metal trimers in a face-sharing geometry makes it possible to examine a tendency to the molecular orbitals (MO) formation going from 3d to 5d transition metal ions. Our ab initio calculations of electronic and magnetic properties describe the experimental findings and demonstrate gradual transition from the picture of localized electrons for Mn to the MO picture for Rh and especially for Ir. We also show that the often used criterion, according to which the metal-metal distance in a compound shorter than in a respective metal always gives MO, may break down in some cases.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Komleva, Evgenia, V UNSPECIFIED UNSPECIFIED UNSPECIFIED Khomskii, Daniel, I UNSPECIFIED UNSPECIFIED UNSPECIFIED Streltsov, Sergey, V UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-310643
DOI:	10.1103/PhysRevB.102.174448
Journal or Publication Title:	Phys. Rev. B
Volume:	102
Number:	17
Date:	2020
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
URI:	http://kups.ub.uni-koeln.de/id/eprint/31064