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

Advanced Physics Research

Abstract

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 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. MG2-FF_struc.tar.gz Library of all 300 melt-quenched structures on MG2-FF level. PBE_struc.tar.gz Library of all 300 cell and geometry optimized structures on PBE level in the neutral charge state. 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. lammps_inputs.tar.gz The lammps input-files, which were used in the melt-quench procedure. It contains 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. in.melt + in.cool + in.amorph to perform the melt-quench run. data.input a trial cubic a-si3n4 structure to test the lammps scripts.

Authors 3

1. Lukas Hückmann Aachen

   Leiden University

   Affiliation as printed

   Leiden University

2. Jonathon P. Cottom Aachen

   Leiden University

   Affiliation as printed

   Leiden University

3. Jörg Meyer Aachen

   Leiden University

   Affiliation as printed

   Leiden University