MASAP: A package for atomic scattering amplitude in solids

We present the MsSpec Atomic Scattering Amplitude Package (MASAP), composed of a computation program and a graphical interface to generate atomic scattering amplitude (ASA) of an atom, either isolated or embedded in an environment, at any chosen energy of the impinging electron up to ≈15 KeV. The ASA is calculated using an effective, complex optical potential which provides damping effects in the scattering process in a fully relativistic framework. Optionally, scalar relativistic and non-relativistic approximations are also available to assess their applicability to a given problem. In order to describe electron propagation in solids we suggest to replace ASA's based on Plane Waves (PW) scattering with effective ASA's based on curved Spherical Waves (SW) using truncated-overlapped potentials of the Muffin-Tin (MT) type constructed according to the Mattheiss prescription. The graphical user interface generates not only ASA data files providing atomic Differential Cross Sections (DCS) but also files of related quantities such as total Cross Section (CS), both elastic and inelastic, atomic t_l-matrices and phase shifts. We found in general that the imaginary part of the optical potential enhances the calculated elastic DCSs in the forward direction compared to the same potential without the imaginary part, a feature related to the optical theorem, but gives rise to a lower intensity at all other directions as expected due to the damping effect of the complex part of the potential. We show calculated differential and transport Cross Sections for aluminum and gold atoms both in isolation and in crystals with the Face-Centered-Cubic (FCC) structure.