d0 Ferromagnetism in oxygen-doped CuCl: First principles study

•We present first-principles all-electron and pseudopotential calculations of CuCl doped by a nonmagnetic d0 oxygen element.•O-doped (3%) CuCl shows half-metallic ferromagnetism with a net total magnetic moment of 1.0μB.•The unusual d0 ferromagnetism in O-doped CuCl is explained in terms of O(2p)–Cu(3d) like hybridization mechanism.•The results suggest that O doped CuCl may be a promising half-metallic material free from magnetic precipitate and may find application in the field of spintronics.

Based on our first-principles all-electron and pseudopotential calculations, CuCl doped by a nonmagnetic d0 oxygen element is predicted to be ferromagnetic. O-doped (3%) CuCl shows half-metallic ferromagnetism with a net total magnetic moment of 1.0μB. Furthermore the unusual d0 ferromagnetism in O-doped CuCl can be explained in terms of O(2p)–Cu(3d) like hybridization mechanism. These results suggest that O doped CuCl may be a promising half-metallic material free from magnetic precipitate and may find application in the field of spintronics.