646 citations · 1.7k across the 20 of their papers we have counts for
3 papers · 1 filter
Exploring librational pathways with on-the-fly machine-learning force fields: Methylammonium molecules in MAPbX (X=I, Br, Cl) perovskites
Menno Bokdam, Jonathan Lahnsteiner, D. D. Sarma
Two seemingly similar crystal structures of the low-temperature (~100 K) MAPbX (X=I,Br,Cl) perovskites, but with different relative Methylammonium (MA) ordering, have appeared…
Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation
Lorenzo Varrassi, Peitao Liu, Zeynep Ergönenc Yavas +3
We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of four…
Anharmonic lattice dynamics in large thermodynamic ensembles with machine-learning force fields: CsPbBr a phonon-liquid with Cs rattlers
Jonathan Lahnsteiner, Menno Bokdam
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmon…