Sc_3.125_6.25_9.375_HfO2_DEN_WFK_and_Paper_Figures

This dataset contains density functional theory (DFT) simulation outputsfor Sc-doped ferroelectric HfO2, computed using the ABINIT package. Paper Figures generated by Python. The dataset includes:- Wavefunction files (WFK.nc)- Charge density files (DEN.nc)- Outputs corresponding to polarization states and structural configurations -Paper Figures These data support the study of ferroelectric phase stability,polarization behavior, and electronic structure in doped HfO2 systems. Input files, analysis scripts, and workflows are available on GitHub:https://github.com/curious-turtle-lab/Doped-HfO2 This dataset is intended for reproducibility and reuse in computationalmaterials science studies.