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  Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory

David, G., Wennmohs, F., Neese, F., & Ferré, N. (2018). Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic Chemistry, 57(20), 12769-12776. doi:10.1021/acs.inorgchem.8b01970.

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 Creators:
David, Grégoire1, Author
Wennmohs, Frank2, Author              
Neese, Frank3, Author              
Ferré, Nicolas1, Author
Affiliations:
1Aix-Marseille Univ, CNRS, ICR, Marseille, France, ou_persistent22              
2Research Group Wennmohs, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541706              
3Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 Abstract: With broken-symmetry Kohn–Sham density functional theory calculations, it is demonstrated that the ferromagnetic or anti-ferromagnetic character of two prototypical binuclear copper complexes can be modified, both in the sign and in magnitude, by means of chemical substitutions operated on the bridges connecting the two magnetic centers. The level of detail provided by the magnetic exchange decomposition in terms of direct exchange, kinetic exchange, and core polarization puts forward the relative importance of the different bridges. At variance with the principal bridge for which chemical substitutions modify both the direct and the kinetic exchange contributions, modifications of the secondary bridge only affect the magnitude of the anti-ferromagnetic kinetic exchange mechanism, ultimately allowing for a direct control of the magnetic character of the modified compound.

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Language(s): eng - English
 Dates: 2018-07-142018-09-262018-10-15
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.inorgchem.8b01970
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 57 (20) Sequence Number: - Start / End Page: 12769 - 12776 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669