Ferroelectric switching at edge dislocations in BaTiO3 modelled at the atomic scale
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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
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Zenodo创建时间：
2026-03-31
