28 citations · 48 across the 4 of their papers we have counts for
5 papers
Impact of Chemical Clustering on the Structural, Topological, and Functional Properties of Ba(ZrTi)O: An Atomistic Simulation Study
Matias Baldassin, Rodrigo Machado, Marcelo Sepliarsky +1
Barium zirconate titanate, Ba(ZrTi)O (BZT), is a leading lead-free candidate for high-performance electronic components due to its highly tunable ferroelectric-to-r…
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…
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…
Temperature-driven phase transitions in SrBiTaO from first-principles calculations
R. Machado, M. Sepliarsky, M. G. Stachiotti
The phase transition sequence of SrBiTaO is investigated using a shell model with parameters fitted to first-principles calculations. We show that the complex interplay…