Bloch wave simulations in the frozen lattice approximation

Abstract

To simulate the effects of thermal diffuse scattering in the frozen lattice (FL) approximation, we modify the conventional Bloch wave method by applying the classical scattering matrix method. The present simulation method requires that the eigenvalue operation is executed only once for each partial incident wave using the atomic positions of the thermal equilibrium configuration and thus the calculation time decreases drastically. Furthermore, from a comparison of convergent beam electron diffraction (CBED) patterns simulated by the present method with the results of CBED patterns simulated by a multislice method, we confirm that FL approximation can be simulated by the dynamical simulation based on the Bloch wave method.