Figure 1: (a) Equiatomic PdMn and (b) the structure where the Mn atom in the center is replaced by a Pd atom (Pd1). This leads to the emergence of a nonzero net magnetic moment. The two AFM sublattices of the Mn atoms are indicated by two different shades of blue. Supercells for the first-principles calculations are formed by a 3×3×3 elongation of the 16-atom cell. (c) Total (first row) and element-resolved (second and third rows for Pd/Ni and Mn, correspondingly) electronic DOS of PdMn (left panel) and NiMn (right panel). Passing from smaller (blue curves) to larger (red curves) Pd/Ni-excess content, increasing of valence electron concentration results in shifting of the whole DOS weight towards higher energies pushing the pseudo-gap above the Fermi level. Figures from Phys. Rev. B 108, 064417 (2023). Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license.