Ferroelectric switching at edge dislocations in BaTiO3 modelled at the atomic scale

This repository contians the the input files required to reproduce the work published in https://doi.org/10.1103/jrql-63kl Please cite the original paper if you use this files. Following is the biref description of containing files. analysis.ipynb - Python notebook for analyzing hysteresis loops and strain profiles. *_for_strain.xyz - XYZ files containing only Ba atoms, used for compute strain profiles. *_relaxed.lmp - LAMMPS data files of relaxed configurations of dislocated systems. For further questions or access to additional data, please contact: Himal Wijekoon: himal.wijekoon@rub.de Anna Grünebohm: anna.gruenbohm@rub.de