title: Effect of interstitial hydrogen impurities on ferroelectric polarization in PbTiO3
abstract: We investigate the electronic and atomic structure of interstitial hydrogen impurities in PbTiO3 and investigate their effect on ferroelectric polarization through first-principles total-energy calculations. Interstitial H in PbTiO3 is found to bond to oxygen and to act as a shallow donor impurity. At equilibrium, H does not much affect nearby Ti-O bonds and the H-O dipole increases the polarization. The barrier for reversing the defect dipole can give rise to imprint (extra stabilization of one of the two polarization modes).
authors.affiliation: Research Center for Dielectric and Advanced Matter Physics, Pusan National University, San-30 Jangjung, Gumjung, Pusan 609-735, Korea.
authors.initials: CH
authors.lastname: Park
authors.initials: DJ
authors.lastname: Chadi