DFT Calculation Data on the Electronic Properties of As-covered GaN(0001) Surfaces

This dataset contains DFT calculation results, which serve as the source data for the article "Valence-Band Electronic Structure of As-Terminated GaN(0001) Surfaces." The calculations were conducted using the SIESTA program (https://siesta-project.org/siesta).The data include the geometric structures of systems representing GaN(0001) surfaces (structure.xsf files) and selected properties calculated for these systems: density of states functions (GaN.PDOS files), dispersion relations (GaN.bands files), and UPS spectra estimates (GaN_ups.txt). The UPS spectra were estimated using the Galore code (https://github.com/SMTG-Bham/galore) and based on the DOS function (GaN_dos.txt), which was determined for the two Ga-N layers closest to the surfaces and the As adatoms.