Citation
S. Poykko et Dj. Chadi, First principles study of Pb vacancies in PbTiO3, APPL PHYS L, 76(4), 2000, pp. 499-501
Citations number
21
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
APPLIED PHYSICS LETTERS
ISSN journal
00036951
→ ACNP
Volume
76
Issue
4
Year of publication
2000
Pages
499 - 501
Database
ISI
SICI code
0003-6951(20000124)76:4<499:FPSOPV>2.0.ZU;2-M
Abstract
Electronic and ionic structures of lead vacancies in PbTiO3 were studied us
ing an ab initio approach. Even though the lead vacancy is found to be an a
cceptor with stable charge states ranging from 2- to 4- it does not form a
tightly bound defect pair with a double donor oxygen vacancy. The formation
of distant and nearby lead-vacancy-oxygen-vacancy pairs is shown to be exo
thermic under certain growth conditions. (C) 2000 American Institute of Phy
sics. [S0003-6951(00)03904-8].