掺杂Sr_8CaRe_3Cu_4O_(24):一种可能具有半金属性和大的氧磁矩的材料  

Robust half-metallic behavior and large oxygen magnetism in a perovskite cuprate

作　　者：万贤纲[1] 胡晓 

机构地区：[1]南京大学固体微结构国家重点实验室南京大学物理系,南京210093 [2]日本国立材料研究所

出　　处：《物理》2006年第9期713-715,共3页Physics

基　　金：国家自然科学基金(批准号:10304007)资助项目

摘　　要：用密度泛函理论方法仔细研究了新型钙钛矿铜氧材料Sr8CaRe3Cu4O24的电子结构和磁性性质,发现掺杂将使得这种材料表现出非常奇特的性质:(1)用W或Mo替代Re,将使得材料变成半金属,同时它的磁转变温度仍然很高;(2)对Sr8CaRe3Cu4O24进行空穴掺杂,也将使它变为具有高磁转变温度的半金属材料.更为奇特的是,空穴掺杂将导致O原子上有很大的磁矩.因此,Sr8CaRe3Cu4O24很有可能是一种有广阔应用前景的磁性材料.The new perovskite cuprate material Sr8CaRe3Cu4O24, which behaves ferrimagnetically and shows an unusually high Curie temperature （Tc =440 K） , is found from density-functional theory calculation to display several surprising properties after hole doping or chemical substitution. Half- metal behavior is realized by replacing Re with W or Mo while Tc remains high. The hole- doped Sr8CaRe3Cu4O24is also a half- metal with high Tc. Moreover, we find that the O atoms will carry a large magnetic moment after hole doping, which is in sharp contrast to the generally accepted concept that magnetism in solids requires partially filled shells of d or f electrons in cations. The material Sr8CaRe3Cu4O24 is therefore expected to provide a very useful platform for material design and development.

关 键 词：密度泛函理论 钙钛矿铜氧材料 半金属 材料设计 

分 类 号：O482.5[理学—固体物理]