A computer simulation study of defects in PbTiO3 crystals

Computer simulations have been performed on the defects of PbTiO3 in the ferroelectric tetragonal phase. Defect formation energies are calculated, which suggest the concentration of intrinsic atomic defects is quite low even at room temperatures. Also, PTO is found to be more resistant to oxidation than reduction. The oxygen migration energy is calculated to be 0.78 eV and oxygen ions were found to follow a slightly curved trajectory on hopping between adjacent vacancy sites.