Correlation effects in the electronic structure of the Mn4 molecular magnet

@article{Boukhvalov2008CorrelationEI,
  title={Correlation effects in the electronic structure of the Mn4 molecular magnet},
  author={Danil W. Boukhvalov and L. I. Vergara and Viatcheslav V. Dobrovitski and Mikhail I. Katsnelson and Alexander I. Lichtenstein and Paul Kogerler and Janice L. Musfeldt and B. N. Harmon},
  journal={Physical Review B},
  year={2008},
  volume={77},
  pages={180402-1-180402-4}
}
We present joint theoretical-experimental study of correlation effects in the electronic structure of pyH3Mn4O3Cl7OAc3 · 2MeCN molecular magnet Mn4. Describing the many-body effects by cluster dynamical mean-field theory, we find that Mn4 is predominantly a Hubbard insulator with strong electron correlations. The calculated electron gap 1.8 eV agrees well with the results of optical conductivity measurements, while other methods, which neglect many-body effects or treat them in a simplified… Expand
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References

SHOWING 1-5 OF 5 REFERENCES
Metal-insulator transitions
Research on metal–insulator transitions is at the moment quite fashionable. In many materials the electrical behavior changes from metallic to nonmetallic when the pressure, temperature or magneticExpand
Optical Properties of Solids
Optical Properties of Solids ͑Academic
  • 1972
Substrate may induce intermolecule spin order, see
  • Nat. Mater