掺杂Sr8CaRe3Cu4O24:一种可能具有半金属性和大的氧磁矩的材料

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.

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

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 Sr8CaRe3Cu4O24 is 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.