Na掺杂InN磁性的第一性原理研究

A first-principles study on the magnetism of Na-doped InN

采用基于密度泛函理论的第一性原理计算方法探究了Na掺杂InN的电子结构和磁学性质.计算结果表明,Na掺杂InN为p型掺杂,一个Na原子掺杂的InN体系可产生2.0μB的磁矩,其中Na最近邻的N原子对磁矩的贡献最大.态密度图和自旋密度分布图显示两个掺杂的Na原子之间的N原子间存在较强的p-p相互作用,因此由两个Na原子掺杂产生的磁矩间的耦合为长程铁磁耦合.

The electronic structure and magnetism of Na-doped InN are investigated by using first-principles calculations based on density functional theory.The results show that Na-doped InN is p-type doping.The magnetic moment induced by a doping Na is 2.0μB.The moment mainly comes from the 2p orbitals of the N atoms,among which the moments of the first four neighboring N atoms around the doping Na atoms are the biggest.The calculated DOS and spin density distribution show that the magnetic coupling between the moments induced by two Na is long-range ferromagnetic due to the p-p hybridization interaction of the N atoms between the two dopants Na.