Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory - Aix-Marseille Université Access content directly
Journal Articles Inorganic Chemistry Year : 2018

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

Abstract

Using broken-symmetry Kohn-Sham Density-Functional Theory calculations, it is demonstrated that the ferromagnetic or anti-ferromagnetic character of two prototyp-ical 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.
Fichier principal
Vignette du fichier
Chemical_tuning_of_magnetic_exchange_couplings_using_broken_symmetry_density_functional_theory.pdf (2.95 Mo) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

hal-02053142 , version 1 (01-03-2019)

Licence

Attribution

Identifiers

Cite

Grégoire David, Frank Wennmohs, Frank Neese, Nicolas Ferré. Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorganic Chemistry, 2018, 57 (20), pp.12769-12776. ⟨10.1021/acs.inorgchem.8b01970⟩. ⟨hal-02053142⟩
69 View
717 Download

Altmetric

Share

Gmail Facebook X LinkedIn More