Please use this identifier to cite or link to this item:
http://elar.urfu.ru/handle/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://elar.urfu.ru/handle/10995/103263 |
Access: | info:eu-repo/semantics/openAccess |
SCOPUS ID: | 85097135520 |
WOS ID: | 000594081700010 |
PURE ID: | 600f817b-b264-4c7f-9b8f-02f91129ca17 20221823 |
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 ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
2-s2.0-85097135520.pdf | 1,33 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.