Theoretical study on copper's energetics and magnetism in TiO2 polymorphs

Abstract: We carried out density functional theory calculations to model the electronic structure and the magnetic interactions in copper doped anatase and rutile titanium dioxide in order to shed light on the potential of these systems as magnetic oxides using different density functional schemes. In both polymorphs copper dopant was found to be most stable in substitutional lattice positions. Ferromagnetism is predicted to be stable well above room temperature with long range interactions prevailing in the anatase phase while the rutile phase exhibits only short range superexchange interaction among nearest neighbouring Cu ions. Additionally, energetic evaluation of dopants in scattered and compact configurations reveals a dopant clustering tendency in anatase TiO2.