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

作　　者：张萱[1] 曾祥华[1] 夏炜炜[1] 胡永金[1] 刘海平[1] 

机构地区：[1]扬州大学物理科学与技术学院,江苏扬州225002

出　　处：《中国稀土学报》2007年第S1期20-23,共4页Journal of the Chinese Society of Rare Earths

基　　金：江苏省科技项目资助(BG2007026)

摘　　要：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.

关 键 词：双钙钛矿 有序结构 能量 能带 Mott绝缘体 

分 类 号：TB302[一般工业技术—材料科学与工程]