| 掺杂Sr8 CaRe3 Cu4 O24:一种可能具有半金属性和大的氧磁矩的材料 |
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| 引用本文： | 万贤纲,胡晓.掺杂Sr8 CaRe3 Cu4 O24:一种可能具有半金属性和大的氧磁矩的材料[J].物理,2006,35(9):713-715. |
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| 作者姓名： | 万贤纲 胡晓 |
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| 作者单位： | 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,筑波,305-0047 |
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| 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。
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| 关 键 词： | 密度泛函理论 钙钛矿铜氧材料 半金属 材料设计 |
| 收稿时间： | 2005-12-20 |
| 修稿时间： | 2005-12-202006-03-20 |
Robust half-metallic behavior and large oxygen magnetism in a perovskite cuprate |
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| WAN Xian-Gang,HU Xiao.Robust half-metallic behavior and large oxygen magnetism in a perovskite cuprate[J].Physics,2006,35(9):713-715. |
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| Authors: | WAN Xian-Gang HU Xiao |
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| Institution: | 1.National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, China;2.Computational Materials Science Center, National Institute for Materials Science, Tsukuba 305-0047, Japan |
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| Abstract: | The new perovskite cuprate material Sr_8CaRe_3Cu_4O_(24),which behaves ferrimagnetically and shows an unusually high Curie temperature(T_c=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 T_c remains high.The hole-doped Sr_8CaRe_3Cu_4O_(24)is also a half-metal with high T_c.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 Sr_8CaRe_3Cu_4O_(24)is therefore expected to provide a very useful platform for material design and development. |
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| Keywords: | density-functional theory perovskite cuprate half metal material design |
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