High-resolution angle-resolved photoemission study of oxygen adsorbed Fe/MgO(001)

Zheng Mingtian¹, Schwier Eike F.², Iwasawa Hideaki^{1, §}, Shimada Kenya^{2, ‡}

Layer- and orbital-resolved DFT calculations of Fe(001)–p(1 × 1)-O along the Γ¯ –M¯ high symmetry line of the surface Brillouin zone. (a)–(c) Fe d_xy, (d)–(f) Fe d_{(x + y)z}, (g)–(i) Fe d_{3z² − r²}, (j) O p_{x + y}, and (k) O p_z. S and S-1 denote the topmost and second Fe layers for the d orbitals.