Correlation effects in the electronic structure of Mn$_4$ molecular magnet

Details Correlation effects in the electronic structure of Mn$_4$ molecular magnet Correlation effects in the electronic structure of Mn$_4$ molecular magnet

2008-04-04

arxiv.org/abs/0804.0792v1

Phys. Rev. B 77, 180402 (2008)

Physics

Condensed Matter

Materials Science

5 RevTeX pages, 2 EPS figures

Scientific paper

10.1103/PhysRevB.77.180402

We present joint theoretical-experimental study of the correlation effects in the electronic structure of (pyH)$_3$[Mn$_4$O$_3$Cl$_7$(OAc)$_3$]$\cdot$2MeCN molecular magnet (Mn$_4$). Describing the many-body effects by cluster dynamical mean-field theory, we find that Mn$_4$ is predominantly 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 manner, do not provide such an agreement. Strong electron correlations in Mn$_4$ may have important implications for possible future applications.

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