Origin of the anomalous Slater-Pauling curve in cobalt-manganese alloy clusters
Origin of the anomalous Slater-Pauling curve in cobalt-manganese alloy clusters
复制标题
钴锰合金团簇中异常斯莱特-鲍林曲线的起源
DOI：
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发表时间：
2009
期刊：
影响因子：
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通讯作者：
J. E. Arias
中科院分区：
文献类型：
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作者：
M. Pereiro;D. Baldomir;J. E. Arias
用从头算电子结构计算解释了最近在稀Co-Mn合金团簇中观察到的令人惊讶的磁矩增强。计算得到的磁矩与实验数据基本吻合。本文推导了Co-Mn合金团簇磁矩的计算公式，以修正由刚性带模型和虚束缚态近似所预测的偏差。提出了一种获取Co-Mn团簇基态结构的方法，并进行了实验验证。
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.