Supporting files for "Universal Alignment of Defect Thermodynamics in Hematite"

This dataset supports the manuscript "Universal Alignment of Defect Thermodynamics in Hematite." It contains the raw DFT total energies, the corresponding finite-size (FNV) charge corrections, and the relaxed atomic structures for the four native point defects in alpha-Fe2O3 (iron vacancy, oxygen vacancy, iron interstitial, and oxygen interstitial), computed at U = 4 eV with the S/PHI/nX DFT code (GGA+U). The file fe2o3_U4_defect_energies.csv lists, for each defect and charge state, the raw DFT total energy, the FNV correction, the bulk VBM, and the bulk reference energy. The folder structures_U4/ contains the corresponding relaxed structures in CIF format, named by defect and charge state (e.g. VFe_q0.cif, VO_q+2.cif). Each structure file corresponds to one row in the CSV. Further details are given in the included README.txt.