DFT Calculations Repository

This repository contains the results of density functional theory (DFT) calculations performed using Quantum ESPRESSO. It includes input (pwscf.in) and output (pwscf.out) files generated from DFT calculations for 21 inorganic crystal structures identified as potential plasma-facing materials (PFMs).

Data Structure

SBE: Surface Binding Energy Calculations

• single_atoms: Contains calculations for single atoms needed to compute the surface binding energy. To maintain consistency in terms of energy cutoff (ecut), the single atom energy for each component is calculated using the highest ecut among them, which is also applied to compute the material energy.
• unitcell: Contains the conventional unit cells used to compute the surface energy for each structure.
• slab: Contains reference slabs generated to identify the lowest surface energy configuration. Different Miller indices are reported using the hkl notation hkl, and slabs with the same hkl but different terminations are labeled with hkl_tx, where x is a number associated with that termination.
• slab_supercell: Contains reference pristine slabs in a supercell configuration. For each structure, one Miller index is selected (hkl) along with all possible terminations (alpha). The selection is based on identifying the slab with the lowest surface energy for a specific Miller index and termination.
• slab_supercell_surface_vacancy: Contains data on structures with a single vacancy created from the slab_supercell configurations. The vacancy is selected among all inequivalent atomic sites within 1 angstrom of the atom at the top. For each vacancy, a surface binding energy can be computed. The Miller index and termination are indicated using the same convention as in the slab_supercell, while subfolders report the selected species s, a number associated with the specific inequivalent site x, and the distance from the top atom 0.y (s_x_0.y)

H-IFE: Hydrogen Interstitial Formation Energy Calculations

• hydrogen: Contains reference structures for hydrogen, both molecular and single atoms.
• supercell: Contains bulk structures in a supercell configuration.
• supercell_1H_int_inequivalent_sites: Contains bulk structures with one hydrogen interstitial per structure. All inequivalent interstitial sites found for each structure are reported in a separate folder, with a number x identifying that specific site in the generation process.