229 citations · 582 across the 9 of their papers we have counts for
9 papers
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…
Mixed Formamidinium-Methylammonium Lead Iodide perovskite from first-principles: Hydrogen-bonding impact on the electronic properties
Maximiliano Senno, Silvia Tinte
Hybrid perovskites with mixed organic cations such as methylammonium and formamidinium have attracted interest due to their improved stability and capability to tune their properti…
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…
Strain-gradient-induced switching of nanoscale domains in free-standing ultrathin films
G. D. Belletti, S. D. Dalosto, Silvia Tinte
We report first-principle atomistic simulations on the effect of local strain gradients on the nanoscale domain morphology of free-standing PbTiO ultrathin films. First, the fe…
Multiferroic behavior of Aurivillius Bi4Mn3O12 from first-principles
Silvia Tinte, M. G. Stachiotti
The multiferroic behavior of the hypothetical Aurivillius compound Bi4Mn3O12 has been explored on the basis of density functional calculations. We find that the tetragonal paraelec…
Ab initio study of the phase diagram of epitaxial BaTiO3
Oswaldo Dieguez, Silvia Tinte, A. Antons +4
Using a combination of first-principles and effective-Hamiltonian approaches, we map out the structure of BaTiO3 under epitaxial constraints applicable to growth on perovskite subs…