Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a-Si3N4

This repository contains the library of structures generated and used for our study "Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a-Si3N4" (https://doi.org/10.1002/apxr.202300109). It contains

1. in.lammps The lammps input-file, which is used to run the melt-quench procedure. Can be executed directly.
2. data.table The tabulated Marian-Gastreich (MG2) force field available under Marian, C. M.; Gastreich, M.; Gale, J. D. Phys. Rev. B 2000, 62, 3117-3124, https://doi.org/10.1103/PhysRevB.62.3117.
3. CP2K_Build_Input_Data Metadata and version of the cp2k software package (https://doi.org/10.1063/5.0007045) with the non-standard settings (like functional, basis sets, cut-offs, SCF settings). Default settings, like optimization algorithms, print commands, etc., are not listed for readability. It cannot be directly executed, but sections can be used with their own minimal cp2k example.
4. MG2-FF_struc.tar.gz Library of all 300 melt-quenched structures on MG2-FF level.
5. PBE_struc.tar.gz Library of all 300 cell and geometry optimized structures on PBE level in the neutral charge state.
   1. HSE_struc.tar.gz Library of all 100 cell and geometry and cell optimized structures on HSE level in the neutral charge state and the geometry optimized structures in the positive and negative charge state, respectively.