Simulation of tip-surface interactions in atomic force microscopy of an InP(110) surface with a Si tip

We present an ab initio simulation of short-range tip-surface interactions in the atomic force microscopy on the InP(110) surface with a neutral Si tip. Vertical scans over both types of surface atoms and a number of lateral scans (total energies and tip-surface forces) are calculated at the generalized gradient approximation level of the density-functional theory. Force calculation is used to estimate the frequency shift in real experiments in the frequency modulation mode. Analysis of the experimental results is performed on the basis of the simulation results. In particular, they provide an indication as to why only one (P) sublattice is experimentally observable with the Si tip. [S0163-1829(99)10039-0].