First principles study on the electronic structure and effective exchange interaction of Y(Co1−xCux)5
First principles study on the electronic structure and effective exchange interaction of Y(Co1−xCux)5
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DOI：
10.1063/1.2176316
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发表时间：
2006-04
影响因子：
3.2
通讯作者：
A. Sakuma
中科院分区：
文献类型：
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作者：
A. Sakuma
为了研究Cu原子部分取代Co原子对SmCo 5磁性增强的机制，我们通过第一性原理能带计算，计算了Y（Co 1 −xCux）5的磁矩和交换常数等磁性参数（0 <$x <$1）。的时刻和居里温度估计从交换常数下降几乎与铜浓度x线性，并与测量值定量一致。这可能是由于Cu原子部分取代Co原子，降低了R离子间的有效交换作用，从而降低了该体系的吸附性能。
In order to investigate the enhancement mechanism of coercivity of SmCo5 due to partial substitution of Co atoms by Cu atoms, we calculate, by the first principles band calculation, the magnetic parameters such as magnetic moments and exchange constants of Y(Co1−xCux)5 for 0≦x≦1. The moments and the Curie temperatures estimated from the exchange constants decrease almost linearly with the Cu concentration x and are in quantitative agreement with the measured values. It is proposed that the decrease of effective exchange interactions between R ions by the partial substitution of Co atoms by Cu atoms is responsible for the high coercivity of this system.