Surface-induced magnetism in C-doped SnO_2

摘要

The magnetism of C-doped SnO_2 (001) surfaces is studied using first-principles calculations. It is found that carbon does not induce magnetism in bulk SnO_2 when located at the oxygen site but shows a large magnetic moment at the SnO_2 (001) surface. The magnetic moment is mainly contributed by the carbon atoms due to empty minority spins of p orbitals and is localized at the surface and subsurface atoms. No magnetism is observed when the carbon atom is located at the subsurface oxygen sites. The origin of magnetism is discussed in the context of surface bonding.