First-principle study of magnetism in Co-doped SnO 2

Abstract

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