An adaptive algorithm for n-body field expansions
Weinberg, Martin D.
1998-05-28
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6 records were found.
![See details of Epitaxially strained [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice
and PbTiO$_3$ from first principles (oai:arXiv.org:cond-mat/0312075)](ImageAccessServlet?file=glyphFile.png "See details of Epitaxially strained [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice
and PbTiO$_3$ from first principles (oai:arXiv.org:cond-mat/0312075)")
![See original record of Epitaxially strained [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice
and PbTiO$_3$ from first principles (oai:arXiv.org:cond-mat/0312075)](ImageAccessServlet?file=glyphBook.png "See original record of Epitaxially strained [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice
and PbTiO$_3$ from first principles (oai:arXiv.org:cond-mat/0312075)")
The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by
means of first principles calculations for paraelectric (non-polar) and
ferroelectric ([001] polarized) films. Analysis of the atomic displacements in
the near-surface region shows how the surface modifies the antiferrodistortive
(AFD) instability and its interaction with ferroelectric (FE) distortions. The
effect of the surface is found to be termination dependent. The AFD instability
is suppressed at the TiO$_2$ termination while it is strongly enhanced,
relative to the bulk, at the PbO termination resulting in a c(2x2) surface
reconstruction which is in excellent agreement with experiments. We find that,
in contrast to bulk PbTiO$_3$, in-plane ferroelectricity at the PbO termination
does not suppress the AFD instability. The AFD and the in-plane FE distorti...
Comment: 12 pages, 2 figures, 7 tables, submitted to PRB
Comment: submitted to Phys. Rev. B
Comment: 11 pages, 3 figures
Comment: 4 pages, with 4 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/od_epi/index.html
