Inorganic Electride: Theoretical Study on Structural and Electronic Properties

We report self-consistent ab initio calculations of structural and electronic properties for a kind of recently synthesized inorganic electride. The optimized geometry gives zigzag cesium chains within the sinusoidal channels of the zeolite. Among the wide energy gap of the zeolite, near the conduction bands, there are two interstitial electride bands mainly contributed by 6s electrons of Cs atoms, which have a delocalized real space distribution along the channels. For all different doping rates studied, we find that a finite density of states appears at the Fermi level, which predicts a metallic behavior of this material. Detailed electronic structure reveals all the essential properties of the electride model. The shift of Fermi level and the delocalization of the highest occupied bands cause this material to be a powerful reducing agent.

本报告对一类近期合成的无机电导体进行了自洽的初态计算，得出了其结构和电子性质。优化后的几何结构显示，在沸石结构的正弦通道内形成了锯齿形铯链。在沸石的宽能隙中，接近导带处，存在两个主要由铯原子的6s电子贡献的间隙电导体能带，这些能带在通道中具有非局域的实空间分布。对于所研究的所有不同掺杂率，我们发现费米能级处出现有限的状态密度，这预示着该材料的金属行为。详细的电子结构揭示了电导体模型的所有基本性质。费米能级的变化以及最高占据能带的非局域化导致该材料成为一种强效的还原剂。