Topological superconductors have garnered significant attention due to their potential for realizing topological quantum computation.However,a universal computational tool based on first-principles calculations for pr...Topological superconductors have garnered significant attention due to their potential for realizing topological quantum computation.However,a universal computational tool based on first-principles calculations for predicting topological superconductivity has not yet been fully developed,posing substantial challenges in identifying topological superconducting materials.In this paper,we present a numerical method to characterize the superconducting spectrum and topological invariants of two-dimensional(2D)slab systems using first-principles band structure,implemented in the open-source software WannierTools.To more accurately model the superconducting proximity effect,we integrate a phenomenological theory of SC pairing decay module into the program.Our approach can be applied to classical superconductor-topological insulator(SC-TI)heterostructures,SC-semiconductor heterostructures,and intrinsic topological superconductors.The program’s validity is demonstrated using the topological crystal insulator SnTe,the Rashba semiconductor InSb,and the superconductor NbSe2 as examples.We anticipate that this tool will accelerate the discovery of topological superconductor candidates.展开更多
基金supported by the National Key R&D Program of China(Grant No.2023YFA1607400)the National Natural Science Foundation of China(Grant Nos.12274154 and 12274436)+1 种基金the Science Center of the National Natural Science Foundation of China(Grant No.12188101)the Center for Materials Genome,China.
文摘Topological superconductors have garnered significant attention due to their potential for realizing topological quantum computation.However,a universal computational tool based on first-principles calculations for predicting topological superconductivity has not yet been fully developed,posing substantial challenges in identifying topological superconducting materials.In this paper,we present a numerical method to characterize the superconducting spectrum and topological invariants of two-dimensional(2D)slab systems using first-principles band structure,implemented in the open-source software WannierTools.To more accurately model the superconducting proximity effect,we integrate a phenomenological theory of SC pairing decay module into the program.Our approach can be applied to classical superconductor-topological insulator(SC-TI)heterostructures,SC-semiconductor heterostructures,and intrinsic topological superconductors.The program’s validity is demonstrated using the topological crystal insulator SnTe,the Rashba semiconductor InSb,and the superconductor NbSe2 as examples.We anticipate that this tool will accelerate the discovery of topological superconductor candidates.
