Co掺杂BiFeO_3的第一性原理研究  

First-principles study of Co doped BiFeO_3

作　　者：张晖[1] 刘拥军[1] 潘丽华[1] 张瑜[1] 

机构地区：[1]扬州大学物理科学与技术学院,扬州225002

出　　处：《物理学报》2009年第10期7141-7146,共6页Acta Physica Sinica

基　　金：江苏省高校自然科学研究基金(批准号:05KJB14047)资助的课题~~

摘　　要：采用密度泛函理论结合投影缀加波(PAW)方法,研究了具有钙钛矿结构的BiFeO3材料及对BiFeO3进行B位Co元素替代掺杂得到的BiFe0.75Co0.25O3材料的磁结构、电子结构、能带结构.结果表明:Co的掺入不破坏原有的钙钛矿结构,对材料铁电性影响不大;掺杂导致原有的G型反铁磁序发生变化,形成了亚铁磁序的磁结构,材料的铁磁性有了很大提高;然而,Co杂质的掺入使材料的绝缘性有所减弱.The magnetic structure,energy band structure and electronic structure of BiFeO3 and BiFe0.75Co0.25O3 are investigated by using density functional theory combined with the projector augumented wave（PAW）method.Our numerical results show that the doping of Co does not destroy its perovskite structure and BiFe0.75Co0.25O3 keeps the obvious ferroelectricity.The ferromagnetism can be significantly improved since the doping of Co changes the G-type antiferromagnetic order into ferromagneti cone. However, the doping of impurity Co degrades the insulativity.

关 键 词：第一性原理计算 Co掺杂BiFeO3 铁磁性 

分 类 号：O482.523[理学—固体物理]