Computational investigation of B-site donor doping effect on fatigue behavior of lead zirconate titanate

The effect of the B-site donor on the fatigue behavior of lead zirconate titanate (PZT) was studied. Seven elements were considered. The formation energies of oxygen vacancies and band structures of these doped systems were investigated. It was found that the Nb, Ta, and W doped PZT systems have the highest formation energy of oxygen vacancies as well as reduced occupations of Ti 3d states by the electrons released from oxygen vacancies. Therefore, the systems respectively doped with Nb, Ta, and W can effectively improve the fatigue property of PZT. (c) 2006 American Institute of Physics.