标题：Magnetism in non-transition-metal doped CdS studied by density functional theory
作者：Yandong, M.;Dai, Y.;Huang, B.
作者机构：[Yandong, M] School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;[ Dai, Y] School of Physics, State 更多
通讯作者地址：[Dai, Y]Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
来源：Computational Materials Science
摘要：The electronic structure of non-transition-metal element (Be, B, C, N, O and F)-doped CdS is studied based on spin-polarized density function theory within the generalized gradient approximation. Our results show that the substitutional Be, B and C for S in CdS induces spin polarized localized states in the gap or near the valence band and generates local magnetic moments 2.0 μ_B, 3.0 μ_B and 2.0 μ_B with one dopant atom, respectively. Whereas doping with N, O and F in CdS does not induce spin polarization. It is found the magnetic states in these systems are related to the difference between the electronegativities of the dopant and the anion in the host. Long-range ferromagnetic coupling may occur in Be, B and C-doped CdS, which can be explained by the p-d exchange-like p-p coupling interaction involving holes.