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

  title={Theoretical study on copper's energetics and magnetism in TiO2 polymorphs},
  author={Mohammad Hussein Naseef Assadi and Dorian A. H. Hanaor},
  journal={Journal of Applied Physics},
Density functional theory calculations were employed 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… 
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