Effect of Fe-doping on VS2 monolayer: A first-principles study

This dataset includes the DFT results used to investigate Figures 3–7 of our study on the Effect of Fe-doping on VS2 monolayer: A first-principles study. The .dat files include band structure calculations from GGA+U (Figure 3) and GGA+U+SOC (Figure 4), magnetic anisotropy energy (MAE) data (Figure 5), dielectric constant from the optical properties (Figure 6), and absorption (Figure 7). All data were calculated using the QuantumATK code package. This dataset supports reuse and additional magnetic and optical behavior analysis in this work.