Ab initio density functional calculation of the structural, electronic, dynamic and dielectric properties of CdO was performed. The effect of the O substitution by F and vacancy formation on the lattice constant were also investigated. In the first case the lattice constant increased whereas in the second one, a decrease was observed. This result was in good agreement with experimental results. The density-functional theory band-gap decrease with the increase of the lattice constant indicating that the experimentally observed increase of the band gap when doping with F was related with the Burstein-Moss effect rather than with the lattice constant change.

Ab initio Density Functional Study of Defect-Free and Defective CdO. R.Ferro, J.A.Rodríguez, M.Verstraete, V.Solomko, P.Bertrand: Physica Status Solidi C, 2005, 2[10], 3548-51