Condensed Matter, abstract
cond-mat/0402101
From: David Vanderbilt [view email]
Date: Tue, 3 Feb 2004 21:20:14 GMT (76kb)
Ab initio study of the phase diagram of epitaxial BaTiO3
Authors:
Oswaldo Dieguez (1),
Silvia Tinte (1),
A. Antons (1)
Claudia Bungaro (1),
J.B. Neaton (1 and 2),
Karin M. Rabe (1),
David Vanderbilt (1) ((1)Department of Physics and Astronomy, Rutgers University, (2)Lawrence Berkeley National Laboratory, Berkeley, CA)
Comments: 4 pages, with 4 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
this http URL
Subj-class: Materials Science
Using a combination of first-principles and effective-Hamiltonian approaches,
we map out the structure of BaTiO3 under epitaxial constraints applicable to
growth on perovskite substrates. We obtain a phase diagram in temperature and
misfit strain that is qualitatively different from that reported by Pertsev et
al. [Phys. Rev. Lett. 80, 1988 (1998)], who based their results on an empirical
thermodynamic potential with parameters fitted at temperatures in the vicinity
of the bulk phase transitions. In particular, we find a region of `r phase' at
low temperature where Pertsev et al. have reported an `ac phase'. We expect our
results to be relevant to thin epitaxial films of BaTiO3 at low temperatures
and experimentally-achievable strains.
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