Electronic structure of one-dimensional indium chains on Si(111)

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