First-principles study on surface magnetism in Co-doped (110) SnO_2 thin film

摘要

Electronic structure and magnetism of Co-doped (110) SnO_2 surface are investigated using the full-potential linearized augmented plane-wave method. Total energy calculations indicate that Co atoms prefer to surface sites and couple ferromagnetically when they occupy nearest-neighbor sites. Irrespective of the sites that Co dopants occupy, different geometries with ferromagnetic, antiferromagnetic, and nonmagnetic configurations are predicted in Co-doped systems, which provide a key to understand seemingly conflicting experimental results.