This archive contains the raw data and post-processing scripts associated with the PNAS publication of the same title. It includes ab initio topological polaron calculations for four representative compounds: BeO, 2D-hBN, LiAlO$_2$, and PbTiO$_3$.
Ab_initio_files/)Ab initio polaron simulations were performed using Quantum ESPRESSO (v7.4), EPW (v5.9), and ABINIT (v9.10). For each compound, the following subdirectories are provided:
1-relax/: structural relaxation input/output files
2-el/: electronic structure input/output files
3-ph/: lattice dynamics (phonons) input/output files
3-ph_g/: electron–phonon coupling matrix elements computed directly from DFPT
4-epw/: Wannier interpolation of electron–phonon coupling (EPW workflow)
5-plrn/: polaron calculation input/output files
pseudo/: pseudopotentials
quad/: quadrupole tensor input/output files
ZG/: special displacement patterns generated using the ZG method
The following scripts and data reproduce (or directly generate) figures in the main text and Supplementary Information:
Fig1/: Python scripts to generate vector fields for each class of topological polar textures
Fig2/: Python scripts to process and visualize polaron-induced atomic displacements from first-principles simulations
Fig4/: Python scripts to compute Huang diffuse scattering intensity from polaron displacement fields
FigS2_topo_indices.nb: Mathematica notebook to analyze the topological indices plotted in Supplementary Figure S2
FigS3/: Raw data for the polaron formation energy convergence plotted in Supplementary Figure S3
FigS6/: real-space polaron charge densities for the four compounds (Supplementary Figure S6)
FigS7/: Python script to compute and visualize the position-dependent lattice polarization induced by a polaron in ferroelectric PbTiO$_3$
FigS9/: raw data and VESTA files illustrating the Poincaré–Hopf theorem for a polaron in 2D hBN
FigS10/: Python script to compute the strain field induced by polarons in 2D hBN