Abstract
The driving force for the phase transition of quasi-one-dimensional (1D) indium chains on the $\mathrm{Si}(111)\text{\ensuremath{-}}4\ifmmode\times\else\texttimes\fi{}1$ surface has been controversial. Using first-principles density-functional calculations we investigate the surface band structure of the low-temperature phase including a periodic lattice distortion. We find that the surface states ${m}_{2}$ and ${m}_{3}$ hybridize to yield a band-gap opening, while the surface state ${m}_{1}$ crosses the Fermi level. The simulated scanning tunneling microscopy (STM) images reproduce the features observed in the STM measurements, such as a double periodicity and an out-of-phase distribution in the filled- and empty-state images. The present results agree in many respects with recent photoelectron spectroscopy and STM experiments but do not support a 1D charge-density-wave mechanism accompanying a metal-insulator transition.
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