82 citations · 282 across the 10 of their papers we have counts for
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cond-mat.mtrl-sci2011★ 71 cited
First principles based atomistic modeling of phase stability in PMN-xPT
M. Sepliarsky, R. E. Cohen
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (…
cond-mat.mtrl-sci2011★ 28 cited
Relative phase stability and lattice dynamics of NaNbO from first-principles calculations
R. Machado, M. Sepliarsky, M. G. Stachiotti
We report total energy calculations for different crystal structures of NaNbO over a range of unit cell volumes using the all-electron full-potential (L)APW method. We employed…
cond-mat.mtrl-sci2011★ 82 cited
Toroidal ferroelectricity in PbTiO3 nanoparticles
M. G. Stachiotti, M. Sepliarsky
We report from first-principles-based atomistic simulations that ferroelectricity can be sustained in PbTiO3 nanoparticles of only a few lattice constants in size as a result of a…