Weak d 0 magnetism in C and N doped ZnO

We present an ab initio study of carbon and nitrogen substituting oxygen in zinc oxide structure. Detailed spin-polarized total-energy calculations of the various defect and dopant at different charge states and geometries indicate a non-zero spin magnetic moment only found from the C O - 2 while N O shows no sign of localized magnetic moment. It is also revealed that C O has a tendency towards forming C 2 complexes inside the ZnO structure with very weak antiferromagnetic spin arrangement. Furthermore, it was found that oxygen vacancy and hydrogen interstitial could not induce ferromagnetism in C doped ZnO.