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简单金属Al原子链的磁性
Magnetism of aluminum atomic chains
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摘要: 使用密度泛函理论下的第一性原理方法,研究了纳米尺度下简单金属Al原子链的磁性.计算结果显示,一维的Al原子链元论是在线性链还是锯齿形的结构下都有可能表现出磁性,但是这些磁性都是在原子键长被拉伸的情况下才会出现,通过原子轨道相互作用的图像,配合电子状态密度的计算和Stoner判据,解释了一维Al原子链磁性产生的原因.Abstract: By using the first-principles method based on the density functional theory, the magnetism of AI monoatomic chains have been studied. The present calculations show that both the linear and zigzag A1 chains can exhibit ferromagnetism. However, the magnetism appears only when the AI chains are elongated. The underlying mechanism has been understood based on the atomic orbital interaction picture, taking into consideration the electronic density of states in combination with the Stoner criteria.
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