Variation of topological surface states of nodal line semimetal MgB2 resulting from adsorption of hydrogen, hydroxide, and water molecules

Topological semimetals have garnered significant interest due to their intrinsic topological physics and potential applications in devices. A crucial feature shared by all topological materials is the bulk-boundary correspondence, indicating the presence of unique topologically protected conducting states at the edges when non-trivial band topology exists in the bulk. Previous studies on surface states of topological materials predominantly focused on pristine surfaces, leaving the exploration of surface states in topological semimetals with adsorbates relatively uncharted. This work, based on ab initio calculations, examines variations in the topological surface states of MgB2, a well-known conventional superconductor and topological nodal line semimetal. We employ a thick slab model with Mg/B atoms as surface terminations to simulate its topological surface states. Subsequently, we investigate the adsorption of hydrogen (H), hydroxide (OH), and water (H2O) on the surface slabs to observe changes in the surface states. The pristine slab model gives the drumhead-like surface states inside the surface projected nodal lines, while the topological surface states change differently after adsorbing H, OH, and H2O, which can be understood systematically by combining the surface adsorption Gibbs free energy ΔG, surface terminations, and surface charge density distributions. Especially, our findings suggest that the Bader charge transfer value of surface atoms providing topological states is a key indicator for evaluating the variation in topological surface states after adsorption. This study provides a systematic understanding of the topological surface states of MgB2 with different adsorbates, paving the way for future theoretical and experimental investigations in related fields and shedding light on the potential device applications of topological materials.