Correlation effects in the electronic structure of Mn$ 4$ molecular magnet - Condensed Matter > Materials ScienceReport as inadecuate




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Abstract: We present joint theoretical-experimental study of the correlation effects inthe electronic structure of pyH$ 3$Mn$ 4$O$ 3$Cl$ 7$OAc$ 3$$\cdot$2MeCNmolecular magnet Mn$ 4$. Describing the many-body effects by clusterdynamical mean-field theory, we find that Mn$ 4$ is predominantly Hubbardinsulator with strong electron correlations. The calculated electron gap 1.8eV agrees well with the results of optical conductivity measurements, whileother methods, which neglect many-body effects or treat them in a simplifiedmanner, do not provide such an agreement. Strong electron correlations inMn$ 4$ may have important implications for possible future applications.



Author: D. W. Boukhvalov, L. I. Vergara, V. V. Dobrovitski, M. I. Katsnelson, A. I. Lichtenstein, P. Kögerler, J. L. Musfeldt, B. N. Har

Source: https://arxiv.org/







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