First-principle study of magnetism in Co-doped SnO2

摘要: Abstract The effects of Co dopants and oxygen vacancies on the electronic structure magnetic properties Co-doped SnO 2 are studied by first-principle calculations in full-potential linearized augmented plane wave formalism within generalized gradient approximations. atoms favorably substitute neighboring sites metal sublattice. Without vacancies, at low spin state independent concentration distribution atoms, only coupling between nearest-neighbor is ferromagnetic through direct exchange super-exchange interaction. Oxygen tend to locate near atoms. Their presence strongly increases local moments which depend sensitively Moreover, can induce long-range well-separated spin–split impurity band mechanism. Thus room temperature ferromagnetism observed experimentally may originate from combination short-range interaction model.