Correlation effects in the electronic structure of the Mn_4 molecular magnet

D. W. Boukhvalov; L. I. Vergara; V. V. Dobrovitski; M. I. Katsnelson; A. I. Lichtenstein; P. Koegerler; J. L. Musfeldt; B. N. Harmon

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Correlation effects in the electronic structure of the Mn_4 molecular magnet

机译：Mn_4分子磁体的电子结构中的相关效应

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We present joint theoretical-experimental study of correlation effects in the electronic structure of (pyH)_3[Mn4O_3Cl_7(OAc)_3]·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.

机译：我们提出了在（pyH）_3 [Mn4O_3Cl_7（OAc）_3]·2MeCN分子磁体（Mn_4）的电子结构中相关效应的联合理论-实验研究。用聚类动力学平均场理论描述多体效应，我们发现Mn_4主要是具有强电子相关性的Hubbard绝缘子。计算出的电子间隙（1.8 eV）与光导率测量的结果非常吻合，而其他忽略多体效应或以简化方式处理它们的方法则未提供这样的协议。 Mn_4中的强电子相关性可能对未来可能的应用具有重要意义。

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《Physical review》 |2008年第18期|17-20|共4页
作者
D. W. Boukhvalov; L. I. Vergara; V. V. Dobrovitski; M. I. Katsnelson; A. I. Lichtenstein; P. Koegerler; J. L. Musfeldt; B. N. Harmon;
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molecular magnets; density functional theory; local density approximation; gradient and other corrections; optical properties of low-dimensional; mesoscopic; and nanoscale materials and structures; electron density of states and band structure of crystalline solids;

机译：分子磁体密度泛函理论;局部密度近似;梯度和其他校正;低维光学特性介观的和纳米级的材料和结构;电子的态密度和结晶固体的能带结构;

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7. Correlation effects in the electronic structure of the Mn4 molecular magnet [O] . Boukhvalov, Danil W., Vergara, L. I., Dobrovitski, Viatcheslav V., 2008

机译：Mn4分子磁体的电子结构中的相关效应

Correlation effects in the electronic structure of the Mn_4 molecular magnet

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