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Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach
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10.1063/1.4752412
/content/aip/journal/jcp/137/11/10.1063/1.4752412
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/11/10.1063/1.4752412

Figures

Image of FIG. 1.
FIG. 1.

Schematic description of the J decomposition procedure. Red (resp. pink) symbols indicate frozen (resp. relaxed) magnetic orbitals. Black (resp. blue) symbols indicate frozen (resp. relaxed) core orbitals.

Image of FIG. 2.
FIG. 2.

H3C N≡C–C≡N CH3 biradical, together with the magnetic orbitals.

Image of FIG. 3.
FIG. 3.

Influence of the amount of the Hartree-Fock exact exchange on the magnetic exchange decomposition. Black circles: direct exchange contribution, red circles: spin polarization contribution, green circle: kinetic exchange contribution, and blue circles: other contributions.

Tables

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Table I.

Calculated magnetic couplings in cm−1 for different HFX values.

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Table II.

Calculated magnetic couplings (in cm−1) and contributions (in cm−1 and in % relatively to the total J value) for different DFT functionals.

Generic image for table
Table III.

Magnetic exchange values and contributions (in cm−1) for Cu(II) binuclear models. DDCI values are extracted from Ref. 3.

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/content/aip/journal/jcp/137/11/10.1063/1.4752412
2012-09-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/11/10.1063/1.4752412
10.1063/1.4752412
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