钴锰合金团簇中Slater-Pauling曲线异常的成因
Origin of the anomalous Slater-Pauling curve in cobalt-manganese alloy clusters
摘要：
用从头计算电子结构的方法解释了最近在Co-Mn合金团簇中观察到的磁矩的惊人增强。计算得到的磁矩与文献报道的实验数据基本一致。推导了Co-Mn合金团簇磁矩的计算公式，修正了刚性带模型和虚束缚态近似计算结果的偏差。提出了一种获得Co-Mn团簇基态结构的方法，并进行了实验验证。
英文摘要：
Surprising enhancement of the magnetic moments recently observed in dilute Co-Mn alloy clusters is explained using ab initio electronic structure calculations. The calculated magnetic moments generally agree with the reported experimental data. An equation for calculating the magnetic moments of the Co-Mn alloy clusters has been derived to correct the deviations predicted by the rigid-band model and the virtual bound states approximation. A strategy is proposed to obtain the ground-state structures of the Co-Mn clusters and it was also put to the test of the experiment.
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