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Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling
Abstract
The effect of nonorthogonality in the broken symmetry approach to magnetic coupling has been explicitly considered for the first time in Hartree−Fock and a variety of DFT methods. On the basis of the results for three different systems, representative of a variety of physical situations it is shown that the most often quoted trend concerning the much larger degree of delocalization of magnetic orbitals obtained from DFT, as opposed to Hartree−Fock, is not fully justified. A new and simple way to relate the overlap integral entering into the calculation and the spin density is proposed and tested in a variety of model systems.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Valence bond description of antiferromagnetic coupling in transition metal dimers
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Zur Theorie des Ferromagnetismus
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Local-density functional and on-site correlations: The electronic structure ofLa2CuO4andLaCuO3
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Cited by
First-principlesLDA+UandGGA+Ustudy of cerium oxides: Dependence on the effective U parameter
Loschen, C., Carrasco, J., Neyman, K. M., & Illas, F. (2007) · Physical Review B · doi:10.1103/physrevb.75.035115 · Cited by 721
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Metadata
- Authors
- Caballol, R., Castell, O., Illas, F., de P. R. Moreira, I., & Malrieu, J. P.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-10-01
- Volume
- 101
- Issue
- 42
- Pages
- 7860-7866
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2003251268
- Cited by
- 444
- References
- 20
- FWCI
- 8.52
- Type
- journal article
- Language
- en
- Open access
- closed
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- Caballol, R., Castell, O., Illas, F., de P. R. Moreira, I., & Malrieu, J. P. (1997). Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp9711757
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