Microscopic study of structural properties of hydrogen impurity in ferroelectric PbTiO3

Citation
Ch. Park et Dj. Chadi, Microscopic study of structural properties of hydrogen impurity in ferroelectric PbTiO3, J KOR PHYS, 35, 1999, pp. S1133-S1136
Citations number
35
Categorie Soggetti
Physics
Journal title
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
ISSN journal
03744884 → ACNP
Volume
35
Year of publication
1999
Supplement
S
Pages
S1133 - S1136
Database
ISI
SICI code
0374-4884(199912)35:<S1133:MSOSPO>2.0.ZU;2-7
Abstract
We investigate the structural properties of hydrogen impurities in the ferr oelectric perovskite phase of PbTiO3 on ferroelectricity through first-prin ciples pseudopotential total-energy calculations. We find that H-O bond sig nificantly weakens nearby O-Ti bondings. The H impurity can induce a cohere nt ferroelectric-like pattern of large-scale atomic displacements, that giv e rise to a macroscopic ionic polarization. The hydrogen contamination can affect the bulk polarization in tetragonal ferroelectric phase either adver sely or not, depending on its location. When the O-H axis lies on the ab-pl ane in the tetragonal ferroelectrics, the bulk polarization is reduced.