The first-principles calculation had been adopted to investigate the intrinsic vacancies in bulk PbTiO 3 . The atomic relaxation and the formation energy of isolated neutral vacancy were studied respectively. And the defect reaction energies of Pb partial), were obtained. It was found that both the formation energy of vacancy and the defect reaction energy were connected closely with the thermodynamic condition. By comparing the calculated formation energy values, Pb partial Schottky) was considered to be the dominant defect species in the seven thermodynamic conditions, consistent with the experimental reports.