Experiment and first principles investigation on the hydrogen-hindered phase transition of ferroelectric ceramics

Abstract

In this letter, hydrogen-hindered phase transition of ferroelectric ceramics from cubic to tetragonal has been studied by experiment and first principles calculation. The calculation shows that for hydrogenated tetragonal PbTiO₃, double-lowest-energy sites of Ti along the c axis exist no longer and the only lowest energy site locates at the center of the cell. The calculation can explain the experiment that hydrogen charged above its Curie temperature can hinder phase transition of lead zirconate titanate from cubic paraelectricity to tetragonal ferroelectricity.