Condensed Matter, abstract
cond-mat/0305224
From: David Vanderbilt <dhv@physics.rutgers.edu>
Date: Mon, 12 May 2003 17:15:08 GMT (26kb)
A first-principles study of oxygen vacancy pinning of domain walls in
PbTiO3
Authors:
Lixin He,
David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: 8 pages, with 3 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
this http URL
Subj-class: Materials Science
We have investigated the interaction of oxygen vacancies and 180-degree
domain walls in tetragonal PbTiO3 using density-functional theory. Our
calculations indicate that the vacancies do have a lower formation energy in
the domain wall than in the bulk, thereby confirming the tendency of these
defects to migrate to, and pin, the domain walls. The pinning energies are
reported for each of the three possible orientations of the original Ti-O-Ti
bonds, and attempts to model the results with simple continuum models are
discussed.