Dataset for publication "Influence of surface relaxations on scanning probe microscopy images of the charge density wave material 2H-NbSe2" (2025)

Raw data collection for the respective Phys. Rev. B publication by Seeja Sivakumar et al. Scanning tunneling microscopy is the method of choice for characterizing charge density waves by imaging the variation in atomic-scale contrast of the surface. Due to the measurement principle of scanning tunneling microscopy, the electronic and lattice degrees of freedom are convoluted, making it difficult to disentangle a structural displacement from spatial variations in the electronic structure. In this work, we characterize the influence of the displacement of the surface-terminating Se atoms on the 3×3 charge density wave contrast in scanning probe microscopy images of 2H-NbSe2. In scanning tunneling microscopy images, we observe the 3×3 charge density wave superstructure and atomic lattice at all probed tip-surface distances. In contrast, noncontact atomic force microscopy images show both periodicities only at small tip-surface distances while, unexpectedly, a 3×3 superstructure is present at larger tip-surface distances. Using density functional theory calculations, we qualitatively reproduce the experimental findings and indicate that the 3×3 superstructure at different tip-surface distances in noncontact atomic force microscopy images is a result from different underlying interactions. In addition, we show that the displacement of the surface-terminating Se atoms has a negligible influence on the contrast in scanning tunneling microscopy images. Our combined experimental and theoretical work presents a method on how to discriminate the influence of the surface corrugation from the variation of the charge density to the charge density wave contrast in scanning probe microscopy images, which can provide insights into the influence of structural disorder to a charge density wave ground state.