Layer- and orbital-resolved DFT calculation results of Fe(001)–p(1 × 1)-O along the Γ¯–X¯ high symmetry line of the surface Brillouin zone. (a)–(c) Fe dxz, (d)–(f) Fe dx2 − y2, (g)–(i) Fe d3z2 − r2, (j) O px, and (k) pz. S and S-1 denote the topmost and second Fe layers for the d orbitals.