DFT input dataset for transition metal (Cu, Ag, Au) hyperdoping in β-Ga2O3: concentration-dependent effects

This dataset contains all input files required to perform density functional theory (DFT) calculations for the study of transition metal (Cu, Ag, Au) hyperdoping in β-Ga₂O₃ with concentrations ranging from 1.25 at% to 8 at%. The files are formatted for use with the Vienna Ab initio Simulation Package (VASP) and enable full reproduction of the computational setup described in the associated publication.