We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison. The films are found to rumple with a periodicity in agreement with the diffraction peak positions, and with rumple magnitudes in agreement with those calculated from relative diffraction peak heights. Satellite peaks and streaks in the diffuse x-ray scattering are predicted.
|Journal||Physical Review B|
|Publication status||Published - 1996|