2003/09/08 by Alain Gellé, Markéta Munzarová, Marketa L. Munzarová +2 · 1 citation
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Electron Spin Resonance Studies #Lanthanide and Transition Metal Complexes #Magnetism in coordination complexes #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.68.125103
published as Phys. Rev. B 68, 125103 (2003) · 7 pages, 4 figures
openalex publication_date 2003/09/08 · arxiv created 2003/12/15 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer excitations are responsible for a large part of the final value of the magnetic coupling constant. This permits us to suggest a variant of the difference dedicated configuration interaction (DDCI) method, presently one of the most accurate and reliable for the evaluation of magnetic effective interactions. This method treats the bridging ligand orbitals mediating the interaction at the same level than the magnetic orbitals and preserves the high quality of the DDCI results while being much less computationally demanding. The numerical accuracy of the new approach is illustrated on various systems with one or two magnetic electrons per magnetic center. The fact that accurate results can be obtained using a rather reduced configuration interaction space opens the possibility to study more complex systems with many magnetic centers and/or many electrons per center.