The influence of steps on the arrangement of the buckling of dimers of an Si(001) surface has been studied by Monte Carlo simulation. Coupling constants for the buckling of the dimers were determined by first-principles calculations. We treated the SA step for the buckling of dimers by the free boundary condition. It was found that the fluctuation extends over a long distance from the edge in the temperature region of the transition to the c(4 × 2) structure. The influence of kink in the SA step line was also studied. STM images were calculated and it was found that asymmetric images are locally induced in the dimer row connected to the kink. The calculated images agreed well with observed images.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry