Switching of chiral phonons in ferroelectric BaTiO3 – supplementary data

These are the supplementary computational data to the linked preprint.

Input and output files of density functional theory (DFT) calculations of phonon energies and eigenvectors of BaTiO3 are located in the folder "DFT_Data".

This folder contains files with the following extensions:

.abi - Input files for the Abinit DFT software package. 

.xml - PAW atomic datasets, used as additional input for DFT calculations. 

.nc - NetCDF files containing the phonon eigenvectors, energies, and Born effective charges.

.m - MATLAB scripts for plotting the phonon chirality.

.ddb.out - Abinit derivative database file containing the results of the DFT calculations.

.json - JSON file containing phonon energies and eigenvectors.

.abi, .xml, .m, .ddb.out, and .json files can be viewed in a standard text editor.

Data within the .nc files can be extracted using NetCDF (v. 4, www.unidata.ucar.edu/software/netcdf). The .nc files are labeled as "disperson," containing data for a high symmetry path through reciprocal space; and "surface_hk0_fine" and "surface_hk0", containing a grid of points in the hk0 plane (in hexagonal coordinates) with fine and coarse resolution, respectively.

The DFT calculations can be replicated using the linbo.abi and .xml files and the Abinit software package (v. 10, www.abinit.org). Post-processing of the derivative database was performed using the anaddb utility of Abinit and the post.*.abi files.

The chirality of the phonons can be plotted using the included MATLAB scripts (v. 2025b, www.mathworks.com/products/matlab.html) over the high-symmetry points or on the hk0 surface.

The phonon modes can be visualized by uploading the .json file to phononwebsite (henriquemiranda.github.io/phononwebsite/phonon.html).