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首页> 外文会议>Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A >Electron Correlation Effects in Small Iron Clusters
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Electron Correlation Effects in Small Iron Clusters

机译：小铁簇中的电子相关效应

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摘要

We present results of first-principles calculations of structural, magnetic, and electronic properties of small Fe clusters. It is shown that, while the lowest-energy isomers of Fe_3 and Fe_4 obtained in the framework of density functional theory within the generalized gradient approximation (GGA) are characterized by Jahn-Teller-like distortions away from the most regular shapes (which is in agreement with other works), these distortions are reduced when electron correlation effects are considered explicitly by using the GGA+U approach. At the same time, the magnetic moments of the clusters are enhanced with respect to the pure GGA case, resulting in maximal moments (in the sense of Hund's rules) of 4 μ_B per atom for the ground state structures of Fe_3 and Fe_4 already for moderate values of the Coulomb repulsion parameter U ～ 2.0 eV. We explain this by changes in the electronic structures of the clusters.
机译：我们介绍小型铁团簇的结构，磁性和电子性质的第一性原理计算结果。结果表明，虽然在密度泛函理论框架内在广义梯度近似（GGA）中获得的最低能量的Fe_3和Fe_4异构体的特征是远离最规则形状的Jahn-Teller形变（与其他著作一致），通过使用GGA + U方法明确考虑电子相关效应时，可以减少这些畸变。同时，相对于纯GGA情况，团簇的磁矩得到了增强，对于Fe_3和Fe_4的基态结构，每个原子的最大矩（按照洪德法则）为4μB库仑斥力参数U〜2.0 eV的值。我们通过改变簇的电子结构来解释这一点。

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