Supplementary Dataset and Computational Results Supporting “Crystal Field Induced Defect Compensation in Gd-Doped PbTiO₃ Preserving Ferroelectricity and f–Electron Magnetism Together with Finite-Temperature Multifunctionality”

This dataset supports the article:Leila Mollabashi, S. Jalali-Asadabadi, Shahrbano Rahimi, Czesław Rudowicz, and Muhammed Acikgoz,“Crystal field induced defect compensation in Gd-doped PbTiO₃ preserving ferroelectricity and <i>f</i>-electron magnetism together with finite-temperature multifunctionality,”<i>Physical Review B</i> <b>113</b>, 155125 (2026).<b>Article DOI:</b> https://doi.org/10.1103/f9s8-1zxnIn accordance with APS guidelines, the DOI of the published article is included here to ensure proper linking between the publication and the associated data.The data include the computed electronic density of states (DOS), optical band gaps, magnetization and magnetic susceptibility curves, and spontaneous polarization values derived from first-principles DFT+U and crystal-field (CF/SPM) models.All calculations were performed using the all-electron <i>WIEN2k</i> code within PBE-GGA, GGA+U, and TB-mBJ frameworks. The CF parameters and spin–lattice effects were analyzed through combined DFT–SPM–CFT methodologies.Each Excel (.xlsx) file corresponds to a figure in the main article:<b>DOS</b> files represent total and site-projected densities of states for pristine and Gd-doped configurations.<b>Optical gap</b> files contain Tauc plots (direct and indirect transitions) obtained from the extinction coefficient <i>k⊥(ω)</i>.<b>Magnetization</b> and <b>Susceptibility (χ)</b> files present temperature-dependent magnetic responses of Gd³⁺ in Pb₁₋ₓ₋δGdₓTiO₃ and PbTi₁₋ₓGdₓO₃₋δ systems under <i>B = 0.1 T</i>.<b>Polarization</b> data list Berry-phase spontaneous polarization <i>P(λ)</i> as a function of structural distortion for pristine and defect-compensated structures.These datasets enable reproducibility of all results, facilitate comparison with future DFT-based studies of f-electron doped ferroelectrics, and provide benchmarks for defect–magnetism–polarization coupling mechanisms in perovskite oxides.