Identification of metallic phases of In atomic layers on Si(111) surfaces

Abstract

We report first-principles calculations that clarify atomic structures and coverage of the metallic phases of In overlayers on Si(111) surfaces. Calculated energy bands and scanning tunneling microscopy images along with the obtained energetics of various phases reveal that the two metallic phases with the $\sqrt{7}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$ periodicity observed experimentally are single and double In overlayers, as opposed to prevailing assignments.