Correlation effects in the electronic structure of the Mn4 molecular magnet

被引：33

作者：

Boukhvalov, D. W. ^{[1
,2
]}

Vergara, L. I. ^{[3
]}

Dobrovitski, V. V. ^{[4
]}

Katsnelson, M. ^{[1
]}

Lichtenstein, A. I. ^{[5
]}

Koegerler, P. ^{[4
,6
]}

Musfeldt, J. L. ^{[3
]}

Harmon, B. N. ^{[4
]}

机构：

[1] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 ED Nijmegen, Netherlands

[2] Russian Acad Sci, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia

[3] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA

[4] Iowa State Univ Sci & Technol, Ames Lab, Ames, IA 50011 USA

[5] Univ Hamburg, Inst Theoret Phys, D-20355 Hamburg, Germany

[6] Univ Aachen, Rhein Westfal TH Aachen, Inst Inorgan Chem, D-52074 Aachen, Germany

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.77.180402

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present joint theoretical-experimental study of correlation effects in the electronic structure of (pyH)(3)[Mn(4)O(3)Cl(7)(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.

引用

页数：4

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