Electronic structure of the Pb/Si(111)-(root 7x root 3) surface reconstruction: A first-principles study

Electronic structures of the Pb/Si(111)-(root 7x root 3) surface reconstruction were reexamined using first-principles calculations. The band structures of the proposed models were analyzed in detail. Our results show that the calculated bands for the H3 model at lead coverage of 1.2 ML are in good agreement with the identified bands in the angle-resolved photoemission study [Phys. Rev. B 75, 075329 (2007)]. Lastly, the work functions of the root 7x root 3 and root 3x root 3 phases were also calculated and compared with experimental measurements.