Repository for paper: The Complex Defect Chemistry of Antimony Selenide
DOI: 10.1039/C9TA02022E
Optimised crystal structures of defective Sb2Se3 supercells from density functional theory, calculated using the Vienna Ab initio Package (VASP). Supplementary data regarding the energies of supercells, and defect formation energies, including contributions from the three corrections mentioned in the article.
The initial 1x3x1 supercells were constructed from a relaxed (atom positions, shape and volume) cell of Sb2Se3, using the HSE06 functional with D3 dispersion corrections (zero-damping, PBE0 parameters from https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/functionals). Defects were introduced, then further relaxation of the atomic positions was performed using a combination of Quasi-Newton and Conjugate Gradient algorithms.
A viewer such as [VESTA] (http://jp-minerals.org/vesta/en/) can be used to view the CONTCAR files, and they are in the POSCAR input file format useable by VASP.
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