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
张萱;曾祥华;夏炜炜;胡永金;刘海平;
摘要(Abstract)：
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。
关键词(KeyWords)： 双钙钛矿;有序结构;能量;能带;Mott绝缘体
基金项目(Foundation): 江苏省科技项目资助(BG2007026)
作者(Author): 张萱;曾祥华;夏炜炜;胡永金;刘海平;
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DOI:
参考文献(References)：
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