载钾A型分子筛磁性的自旋密度泛函研究
Spin density functional study on magnetism of potassium loaded Zeolite A
摘要：
为了阐明载钾A型分子筛的自旋极化机理，我们进行了{ \em ab initio}密度泛函计算。我们发现：（1）系统只包含非磁性元素（ii）当主笼形成限制性量子阱电势时，其中形成$s$ -和$p$ -类状态，容纳在p-状态中的钾-4 $s$电子负责自旋极化，以及（iii）磁矩的大小敏感地取决于钾原子的原子构型。我们表明，自旋极化可以系统地描述的约束势和晶体场分裂的p-状态。
英文摘要：
In order to clarify the mechanism of spin polarization in potassium-loaded zeolite A, we perform {\em ab initio} density-functional calculations. We find that (i) the system comprising only non-magnetic elements (Al, Si, O and K) can indeed exhibit ferromagnetism, (ii) while the host cage makes a confining quantum-well potential in which $s$- and $p$-like states are formed, the potassium-4$s$ electrons accommodated in the p-states are responsible for the spin polarization, and (iii) the size of the magnetic moment sensitively depends on the atomic configuration of the potassium atoms. We show that the spin polarization can be described systematically in terms of the confining potential and the crystal field splitting of the p-states.
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