초록 close

We investigate the microscopic properties of the migration of oxygen-vacancy in the perovskite oxide PbTiO3 through rst-principles pseudopotential total energy calculations. It is found that the energy level of the vacancy becomes shallow during the migration and the energy barrier for the migration is signi cantly reduced through the ionization of the vacancy. It is suggested that the oxygen vacancy is ionized through the migration motion.


We investigate the microscopic properties of the migration of oxygen-vacancy in the perovskite oxide PbTiO3 through rst-principles pseudopotential total energy calculations. It is found that the energy level of the vacancy becomes shallow during the migration and the energy barrier for the migration is signi cantly reduced through the ionization of the vacancy. It is suggested that the oxygen vacancy is ionized through the migration motion.