Triple-domain effects on the electronic structure of Pb/Si(111)-(7 × 3): Density-functional calculations

► DFT calculations reproduce the ARPES band structure of the Pb/Si(111)-7 × 3 surface. ► Metallic states originate from the in-plane Pb-Pb bondings. ► Triple-domain effects are essential in explaining the measured band structure. ► The measured (1 × 1) Fermi surface results from the triple domain.