NDLI: Chromium-based rings within the DFT and Falicov

Content Provider	Springer Nature Link
Author	Brzostowski, B. Lemański, R. Ślusarski, T. Tomecka, D. Kamieniarz, G.
Copyright Year	2013
Abstract	We present a comprehensive study of electronic and magnetic properties of octometallic homo- and heteronuclear chromium-based molecular rings Cr$_{7}$MF$_{8}$(O$_{2}$CH)$_{16}$ (in short Cr$_{7}$M, M = Cr, Cd and Ni) by the first-principle density functional theory (DFT) and pseudopotential ideas. Their radii are around 1 nm. For each Cr$_{7}$M, the antiferromagnetic configuration corresponds to the ground state and the ferromagnetic (high spin HS) configuration to the highest energy state. Using the broken symmetry (BS) approach, the differences between the total energies of the HS configuration and all the nonequivalent low spin configurations with s = ±3/2 are calculated and exploited to extract the coupling parameters J between the magnetic ions. Magnetic moments are found to be well localised on the Cr and Ni centres, although the localisation of spin density on Ni is weaker. Having calculated the excess energies for an unprecedented number of configurations, a family of the Ising-like models with the nearest- and the next-nearest-neighbour interactions has been considered. For each Cr$_{7}$M, the values of the interaction parameters found within the unprojected method are coherent, despite the overdetermination problem and demonstrate that the next-nearest-neighbour couplings are negligible. The DFT estimates of the nearest-neighbour coupling calculated are overestimated and the relation J $_{Cr–Cr}$/J $_{Cr–Ni}$ < 1 is not fulfilled. However, the improvement in these estimates has been achieved with respect to earlier calculations. Relying on the DFT results, the molecule is considered as a system of localised spins (or ions) S = ±3/2 and the idea to describe their interactions with itinerant electrons by the Falicov–Kimball (FK) model is suggested. In our approach, the effective magnetic interactions between ions are generated by local (on-site) Hund couplings between the ions and itinerant electrons. We demonstrate that the BS state energies obtained within DFT for Cr$_{7}$M can be successfully represented by the FK model with a unique set of parameters.
Starting Page	1
Ending Page	12
Page Count	12
File Format	PDF
ISSN	13880764
Journal	Journal of Nanoparticle Research
Volume Number	15
Issue Number	4
e-ISSN	1572896X
Language	English
Publisher	Springer Netherlands
Publisher Date	2013-03-14
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Molecular rings DFT approach Falicov–Kimball model Nanotechnology Inorganic Chemistry Characterization and Evaluation of Materials Physical Chemistry Optics, Optoelectronics, Plasmonics and Optical Devices
Content Type	Text
Resource Type	Article
Subject	Chemistry Nanoscience and Nanotechnology Atomic and Molecular Physics, and Optics Condensed Matter Physics Bioengineering Modeling and Simulation

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
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