Theory and Practice of Diffractometry on Single Tungsten Atoms using Electron Microscope Pixel Array Detectors

Abstract

What does the diffraction pattern from a single atom look like? How does it differ from the scattering from long range potential? With the development of new high-dynamic range pixel array detectors to measure the complete momentum distribution, these questions have immediate relevance for designing and understanding momentum-resolved imaging modes. We explore the asymptotic limits of long range and short range potentials. We use a simple quantum mechanical model to explain the general and asymptotic limits for the probability distribution in both and real and reciprocal space. Features in the scattering potential much larger than the probe size cause the bright-field disk to deflect uniformly, while features much smaller than the probe size, instead of a deflection cause a redistribution of intensity within the bright-field disk. Because long range and short range features are encoded differently in the diffraction pattern, it is possible to separate their contributions in differential phase contrast (DPC) or Center-of-Mass (CoM) imaging. The shape profiles for atomic resolution CoM imaging are dominated by the shape of the probe gradient and not the highly-singular atomic potentials or their local fields. Instead, only the peak height shows an atomic-number sensitivity, whose precise dependence is determined by the convergence angle. At lower convergence angles, the contrast oscillates with increasing atomic number, similar to bright field imaging. The range of collection angles impacts DPC and CoM imaging differently, with CoM being more sensitive to the upper cutoff limit, while DPC is more sensitive to the lower cutoff.