Sn-O层状体系扩展同系的第一性原理研究
Extended homologous series of Sn-O layered systems: a first-principles study
摘要：
除了研究最多的氧化锡化合物SnO和SnO 2外，中间态已经存在了一百多年。除了已知的同源系列（Seko等人，物理修订信函100，045702（2008）），我们在此预测存在O浓度在50%（SnO）和67%（SnO 2）之间的几种新化合物。所有这些中间体化合物都是通过去除SnO 2的一个或多个（101）氧层来构造的。由于范德华力（VDW）的相互作用是已知的锡锡层间距离是重要的，我们使用VDW校正的功能，并比较这些结果与PBE和混合泛函得到的结果。我们提出的中间结构的电子性质，我们观察到的带隙的减少时，（i）O浓度的增加和（ii）更多的SnO样单元存在于一个给定的浓度。不同的原子的贡献的价带和导带也进行了研究。
英文摘要：
Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated.
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