【摘要】 利用第一性原理计算方法,研究了载流子掺杂的EuTiO₃的电子结构和磁结构.研究结果表明电子掺杂会导致EuTiO₃由G类反铁磁体转变为巡游铁磁体。其主要原因是来自费米面附近Ti 3d态的负自旋极化率和O 2p轨道调制驱动的Eu离子磁矩铁磁交换作用的增强;空穴掺杂的EuTiO₃表现出半金属性质,Eu 4f轨道较强的交换劈裂能是其半金属存在的原因.更多还原

【Abstract】 Based on first-principles density-functional theory, the authors of this paper have studied carrier doping on the electronic and magnetic structures of EuTiO₃. The results show that electron doping causes EuTiO₃ to be converted from G-typeantiferromagnet to ferromagnetic metallic substance. It is believed that negative spin polarizability of Ti 3d states near the Fermi level and Eu 4f exchange via O 2p orbitals are two main reasons for ferromagnetism.The hole-doped EuTiO₃ exhibits semi-metallic properties, and the strong exchange splitting energy of Eu 4f orbitals is the reason for its semimetal.更多还原