Sr_2YRuO_6有序双钙钛矿结构及其Mott绝缘体的研究

Study of the Structure of Double Perovskite Sr_2YRuO_6 and Mott Insulators

运用第一性原理方法对双钙钛矿Sr2YRuO6各种可能的无序结构和有序结构的能量进行计算,计算结果显示有序结构双钙钛矿具有最低能量,说明该结构最稳定,这一结果也与实验中样品的多晶样品X射线衍射图(XRD)中出现超晶格有序峰相符合。通过计算给出该材料的能带,显示该材料是Mott绝缘体,这一结论也与实验结果相一致。

The energies of all the possible structures of double perovskite Sr2YRuO6 were calculated using First-principles methods.The conclusion is that the energy of double perovskite structure is lowest.It is consistent with the experimental result given by the X-ray diffraction data.There is an orderly XRD peaks in the experiment.We also computed the band and DOS of the double perovskite.It shows that Sr2YRuO6 is a Mott insulator material,this conclusion is also consistent with the experimental result.