Co掺杂BiFeO3的第一性原理研究

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BiFe_075Co_0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.关键词：第一性原理计算3')" href="#">Co掺杂BiFeO₃铁磁性

First-principles study of Co doped BiFeO3

The magnetic structure，energy band structure and electronic structure of BiFeO₃ and BiFe_075Co_0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 BiFe_075Co_0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.