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Metallic Indium Monolayers on Si(111)

Density-functional calculations are used to identify one-atom-thick metallic In overlayers on the Si(111) surface, which have long been sought in quest of the ultimate two-dimensional (2D) limit of free-electron-like metallic properties. We predict two metastable single-layer In phases, one $\sqrt{7}\times\sqrt{3}$ phase with a coverage of 1.4 monolayer (ML; here 1 ML refers to one In atom per top Si atom) and the other $\sqrt{7}\times\sqrt{7}$ phase with 1.43 ML, which indeed match well with experimental evidences. Both phases reveal quasi-1D arrangements of protruded In atoms, leading to 2D-metallic but anisotropic band structures and Fermi surfaces. This directional feature contrasts with the free-electron-like In-overlayer properties that are known to persist up to the double-layer thickness, implying that we may have achieved the 2D limit of free-electron-like In overlayers in previous studies of double-layer In phases.