Correlation effects in the electronic structure of the Mn-4 molecular magnet

TitleCorrelation effects in the electronic structure of the Mn-4 molecular magnet
Publication TypeJournal Article
Year of Publication2008
AuthorsBoukhvalov DW, Vergara LI, Dobrovitski VV, Katsnelson M, Lichtenstein AI, Kogerler P, Musfeldt JL, Harmon BN
Journal TitlePhysical Review B
Volume77
Pages180402
Date PublishedMay
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberISI:000256885300005
KeywordsBAND THEORY, BR, magnetization, NANOMAGNETS, single, spectroscopy, system
Abstract

We present joint theoretical-experimental study of correlation effects in the electronic structure of (pyH)(3)[Mn4O3Cl7(OAC)(3)]center dot 2MeCN molecular magnet (Mn-4). Describing the many-body effects by cluster dynamical mean-field theory, we find that Mn-4 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 manner, do not provide such an agreement. Strong electron correlations in Mn-4 may have important implications for possible future applications.

DOI10.1103/PhysRevB.77.180402
Alternate JournalPhys. Rev. B