Orbital correlation effects in transition metal microclusters
Orbital correlation effects in transition metal microclusters
复制标题
过渡金属微团簇中的轨道相关效应
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
Y. Kawazoe
中科院分区：
文献类型：
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作者：
Lei Zhou;Jian;Ding;Y. Kawazoe
在本文建立的自洽紧束缚LDA+U方法框架内，认为轨道关联(OC)通过导致轨道极化基态对非常小的过渡金属微团簇(原子数N通常小于10)具有重要影响。对Fe，Co和Ni双原子对的数值计算表明，OC的加入从根本上改变了磁性：原子间的交换耦合比体值小至少一个数量级，并且随着电子填充的变化，从反铁磁(对于Fe)到铁磁(对于Ni)，考虑OC效应后，磁易轴通常是完全不同的。
Within the framework of a self-consistent tight-binding LDA+ U approach established in the present work, it is argued that orbital correlation (OC) has crucial effects to very small transition metal microclusters (with number of atoms N typically less than 10) by leading to orbital polarized ground states. Numerical calculations on Fe, Co and Ni diatomic pairs have revealed that inclusion of OC changes magnetic properties fundamentally: the inter-atomic exchange couplings are at least one order smaller than the bulk values and change with respect to electron filling from antiferromagnetic (for Fe) to ferromagnetic (for Ni), and the magnetic easy axis is usually completely different after the OC effect is considered.