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

A Computer Simulation Study of Defects in PbTiO3 Crystals. Z.Y.Man, X.Q.Feng: Solid State Communications, 2002, 123[8], 333-7