载钾A型分子筛相关超原子模型的从头算推导
Ab initio Derivation of Correlated Superatom Model for Potassium Loaded Zeolite A
摘要：
我们推导出一个有效的低能哈密顿钾负载沸石A，一个独特的铁磁体从非磁性元素。我们进行从头计算密度泛函计算和构造最大本地化的Wannier函数的低能量状态从钾的s电子。由此产生的Wannier轨道，广泛分布在铝硅酸盐笼，被发现是超原子的s和p轨道的限制势形成的主机笼。然后，我们对这些超原子轨道建立了紧束缚模型，并引入了相互作用参数，如Hubbard U。在对有效模型进行平均场计算后，我们发现通过选择合适的相互作用参数，从头计算自旋密度泛函的结果可以很好地再现。相互作用参数原来是一样大的带宽，$\sim$ 0.5 eV，表明电子相关的重要性，本系统是一个有趣的模拟相关的多轨道过渡金属氧化物。
英文摘要：
We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for low-energy states made from potassium s electrons. The resulting Wannier orbitals, spreading widely in the alminosilicate cage, are found to be the superatomic s and p orbitals in the confining potential formed by the host cage. We then make a tight-binding model for these superatomic orbitals and introduce interaction parameters such as the Hubbard U. After mean-field calculations for the effective model, we find that ab initio spin density functional results are well reproduced by choosing appropriate sets of the interaction parameters. The interaction parameters turn out to be as large as the band width, $\sim$ 0.5 eV, indicating the importance of electron correlation, and that the present system is an interesting analog of correlated multi-orbital transition metal oxides.
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