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First‐principles study of magnetic properties in Ag‐doped SnO2

The electronic structures and magnetic properties of Ag‐doped SnO2 have been investigated using first‐principles spin‐polarized calculations based on density functional theory. Our results demonstrate that Ag doping introduces spin polarization in SnO2 and gives rise to a local magnetic moment of 1.0 µB per substitutional silver ion. The hole‐mediated ferromagnetic (FM) coupling between two Ag ions in this material is possibly ascribed to a p–d hopping interaction between O and Ag ions. The oxygen vacancy (VO) plays an important role in determining the magnetic properties of the Ag‐doped SnO2 system. It is found that the VO does not induce magnetism in bulk SnO2. The VO enhances stability of the spin‐polarized state for the case of the single‐Ag‐doped system, and imposes an intricate effect on a pair of Ag‐doped configurations. For example, the FM coupling between two Ag ions is possibly reinforced if VO is sufficiently far away from them. The result indicates that Ag‐doped SnO2 is a promising candidate for applications in future spintronic devices.