Mechanistic Insights into the Dry Oxidation of Amorphous Silicon Nitride: A DFT Study

This repository contains the library of structures generated and used for our study "Mechanistic Insights into the Dry Oxidation of Amorphous Silicon Nitride: A DFT Study" (https://doi.org/10.1039/D5TC03484A). It contains the following ASE databases: Oi_HSE.db with all structures and lattice parameters of the oxygen interstitials, ON_HSE.db with all structures and lattice parameters of the oxygen substitutions, Ni_HSE.db with all structures and lattice parameters of the nitrogen interstitials, NEB.tar.gz with ASE databases of all individual NEB paths. The naming convention follows Figure 6 in the main article: NEB-1_a12 is path 1 for reaction pathway a step 1->2. 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.