82 citations · 282 across the 10 of their papers we have counts for
10 papers
A Local-Phase Framework for the BaTi_{1-x}Zr_xO_3$ Phase Diagram: From Ferroelectricity to Dipolar Glass
M. Sepliarsky, F. Aquistapace, F. Di Rino +2
We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which…
Effects of the antiferrodistortive instability on the structural behavior of BaZrO by atomistic simulations
M. Sepliarsky, R. Machado, S. Tinte +1
Recently, the possibility of a low-temperature non-cubic phase in BaZrO has generated engaging discussions about its true ground state and the consequences on its physical prop…
Phase Transitions and Antiferroelectrivity in BiFeO3 from Atomic Level Simulations
M. Graf, M. Sepliarsky, S. Tinte +1
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simu…
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 (…
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…
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…