MAPbBr3-Phonons

Animations of phonon modes associated with the paper "Low frequency vibrations and highly disordered molecules: The importance of entropy for phase stability in the hybrid perovskite [CH$_3$NH$_3$]PbBr$_3$, revealed by inelastic neutron scattering and \textit{ab initio} lattice dynamics"

This has three main directories.

Analysis

Contents

• The experimental and calculated energy loss spectra Calc.csv and Expt.csv.
• The electron density of the valence band maximum as depicted in Figure 2 of the paper PARCHG_*.
• The results of the phonon analysis of the phases thermal_properties_*.
• A notebook that shows the workings of converting the thermal_properties to the plot in Figure 3 of the paper.

Movies

Contents

• An animated .gif of each of the phonon modes of the cubic phase (in the expanded $\sqrt(2) \times \sqrt(2) \times 1$ unit cell).

Structures

Contents

• The relaxed DFT structures of each phase, used as the starting point for the phonon calculations.