PDOS diagrams of (a) MnO₂ slab model and (b) Gd-MnO₂ slab model with [Gd−O−Mn] unit site. (c)-(d) VBM and CBM diagrams of Gd-MnO₂ with Kohn-Sham orbital population (iso-surface 0.002 e/ų). (e) ...