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Possible use of DFT approaches for the determination of double exchange interactions

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Abstract

DFT calculations are performed on a model mixed-valence system presenting a double exchange phenomenon. Due to the intrinsic multireference character of the lowest Ms components of the spin states, it is shown that the interactions involved in the double-exchange model cannot be simply extracted from the DFT energies as it is sometimes done. It is, however, possible to extract from different DFT single determinant energies the interactions of a generalized Hubbard Hamiltonian, from which, in a second step, the double-exchange spectrum may be evaluated. The problems generated by the charge and spin polarization are discussed in both symmetric and non symmetric geometries, and the sensitivity of the results to the choice of the density functional is illustrated.

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Notes

  1. See a non-exhaustive list of references to successful applications in [9].

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Acknowledgments

The authors thank F. Alary, M. Boggio-Pasqua and J. L. Heully for their advices. This work is dedicated to the memory of Jean-Pierre Daudey, who played a pioneer role in the ab initio study of the magnetism of coordination chemistry complexes. The authors want to express their gratitude to his enthusiasm and perspicacity in science, as well as to his warm human qualities.

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Authors and Affiliations

  1. Laboratoire de Chimie et Physique Quantiques, UMR 5626 du CNRS, Université de Toulouse 3, 118 route de Narbonne, 31062, Toulouse, France

    Corentin Boilleau, Nicolas Suaud, Nathalie Guihéry & Jean Paul Malrieu

  2. Laboratoire de Mathématiques, Physique et Systèmes, Université de Perpignan, Via Domitia, 52 avenue Paul Alduy, 66860, Perpignan, France

    Roland Bastardis

Authors
  1. Corentin Boilleau
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  2. Nicolas Suaud
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  3. Roland Bastardis
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  4. Nathalie Guihéry
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  5. Jean Paul Malrieu
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Corresponding author

Correspondence to Nicolas Suaud.

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Dedicated to the memory of Professor Jean-Pierre Daudey and published as part of the Daudey Memorial Issue.

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Boilleau, C., Suaud, N., Bastardis, R. et al. Possible use of DFT approaches for the determination of double exchange interactions. Theor Chem Acc 126, 231–241 (2010). https://doi.org/10.1007/s00214-009-0671-4

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