Solving and refining novel thin film phases using Cu X-ray radiation: the epitaxy-induced CuMnAs tetragonal phase

We present a combined experimental and computational method which enables the precise determination of the atomic positions in a thin film using CuKα radiation, only. The capabilities of this technique surpass simple structure refinement and allow solving unknown phases stabilized by substrate-induced stress. We derive the appropriate corrections to transform the measured integrated intensities into structure factors. Data collection was performed entirely on routinely available laboratory diffractometers (CuKα radiation); the subsequent analysis was carried out by single-crystal direct methods (δ recycling procedure) followed by the least-squares refinement of the structural parameters of the unit cell content. We selected an epitaxial thin film of CuMnAs grown on top of a GaAs substrate, which formed a crystal structure with tetragonal symmetry, differing from the bulk material which is orthorhombic. Here we demonstrate the new tetragonal form of epitaxial CuMnAs grown on GaAs substrate and present consistent high-resolution scanning transmission electron microscopy and stoichiometry analyses.