26 citations · 65 across the 4 of their papers we have counts for
4 papers
Zig-zag charged domain walls in ferroelectric PbTiO
Pavel Marton, Mauro A. P. Gonçalves, Marek Paściak +5
We report a theoretical investigation of a charged 180 domain wall in ferroelectric PbTiO, compensated by randomly distributed immobile charge defects. For this we util…
A re-examination of antiferroelectric PbZrO and PbHfO: an 80-atom structure
J. S. Baker, M. Paściak, J. K. Shenton +8
First principles density functional theory (DFT) simulations of antiferroelectric (AFE) PbZrO and PbHfO reveal a dynamical instability in the phonon spectra of their purpor…
Local structure of relaxor ferroelectric SrBaNbO from pair distribution function analysis
M. Paściak, P. Ondrejkovic, P. Vanek +8
Neutron pair distribution function analysis and first principles calculations have been employed to study short-range correlations in heavily disordered dielectric material SrB…
First-principles based Landau-Devonshire potential for BiFeO
Pavel Marton, Antonín Klíč, Marek Paściak +1
The work describes a first-principles-based computational strategy for studying structural phase transitions, and in particular, for determination of the so-called Landau-Devonshir…