123 citations · 494 across the 24 of their papers we have counts for
3 papers · 2 filters
Ab initio phase diagram of BaTiO under epitaxial strain revisited
Anna Grünebohm, Madhura Marathe, Claude Ederer
We revisit the phase diagram of BaTiO under biaxial strain using a first principles-based effective Hamiltonian approach. We show that, in addition to the tetragonal (), qua…
First principles-based calculation of the electrocaloric effect in BaTiO: comparison between direct and indirect methods
Madhura Marathe, Anna Grünebohm, Takeshi Nishimatsu +2
We use molecular dynamics simulations for a first principles-based effective Hamiltonian to calculate two important quantities characterizing the electrocaloric effect in BaTiO…
Influence of defects on ferroelectric and electrocaloric properties of BaTiO
Anna Grünebohm, Takeshi Nishimatsu
We report modifications of the ferroelectric and electrocaloric properties of BaTiO by defects. For this purpose, we have combined \textit{ab initio}-based molecular dynamics s…