Data for Structure of strained low-dimensional Sb by in situ surface X-ray diffraction

The detailed atomic structures of two highly crystalline Sb(0001) films are derived, with thicknesses of 19 and 4 bilayers. Features considered in structural modeling include interfacial intermixing, surface roughness, individual layer relaxations, and rotational twin domains (RTDs).

The four‐bilayer film shows significant structural relaxation in every layer, while both films include RTDs. The results are discussed in relation to the topological properties of low‐dimensional Sb.<br><br>There are three subfolders, one for each sample: S1a= Sample 1a- InAs(111)B substrate with some Sb substition on As top sites S1c= Sample 1c- 19 Bilayers of Sb on top of InAs(111)B substrate S2b = Sample 2b- 4 Bilayers of Sb on top of InAs(111)B substrate Included in each folder are the four files required to load each individual fit ___.bul = the bulk model of the substrate used in experiment ___.fit = the fit file with the model of the thin Sb films, and including substrate layers used for the fitting ___.dat = reduced SXRD dataset for the sample ___.par = parameter file of the best fit structure Loading these four files into the ROD fitting program (esrf.fr/computing/scientific/joint_projects/ANA-ROD/) will show the SXRD fits reported in the paper.