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Epitaxially strained [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice and PbTiO$_3$ from first principles

Comment: 8 pages, 5 figures

Coexistence of antiferrodistortive and ferroelectric distortions at the PbTiO$_3$ (001) surface

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...

Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles

Comment: 12 pages, 2 figures, 7 tables, submitted to PRB

First-principles study of lattice instabilities in the ferromagnetic martensite Ni$_2$MnGa

Comment: submitted to Phys. Rev. B

Lattice instabilities of cubic NiTi from first principles

Comment: 11 pages, 3 figures

Ab initio study of the phase diagram of epitaxial BaTiO3

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
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