Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/103263
Title: Three-site transition-metal clusters: Going from localized electrons to molecular orbitals
Authors: Komleva, E. V.
Khomskii, D. I.
Streltsov, S. V.
Issue Date: 2020
Publisher: American Physical Society
Citation: Komleva E. V. Three-site transition-metal clusters: Going from localized electrons to molecular orbitals / E. V. Komleva, D. I. Khomskii, S. V. Streltsov. — DOI 10.1103/PhysRevB.102.174448 // Physical Review B. — 2020. — Vol. 102. — Iss. 17. — 174448.
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. © 2020 American Physical Society.
Keywords: CALCULATIONS
METAL IONS
MOLECULAR ORBITALS
TRANSITION METAL COMPOUNDS
5D TRANSITION METALS
AB INITIO CALCULATIONS
ELECTRONIC AND MAGNETIC PROPERTIES
GRADUAL TRANSITION
ISOSTRUCTURAL COMPOUNDS
LOCALIZED ELECTRONS
METAL-METAL DISTANCES
TRANSITION-METAL CLUSTERS
TRANSITION METALS
URI: http://hdl.handle.net/10995/103263
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85097135520
PURE ID: 20221823
600f817b-b264-4c7f-9b8f-02f91129ca17
ISSN: 24699950
DOI: 10.1103/PhysRevB.102.174448
metadata.dc.description.sponsorship: We are grateful to R.J. Cava for introducing us to trimer-based hexagonal perovskites and for various fruitful discussions. This research was supported by the Russian Foundation for Basic Researches (Grants No. RFBR 20-32-70019 and RFBR 20-32-90073) and the Russian Ministry of Science and High Education via program “Quantum” (Grant No. AAAA-A18-118020190095-4) and Contract No. 02.A03.21.0006 and the Deutche Forschungsgemeinschaft (DFG, German Reseach Foundation), Project No. 277146847-CRC 1238.
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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