Calculation Electronic Structure and Topological Properties of A15-Type Mo3Si Based on First-Principles Predictions

Abstract

Superconductors with the A15 structure are prototypical type II s-wave superconductors which have generated considerable interest in early superconducting material history. However, the topological properties of the electronic structure remain unnoticed. In this study, we used first-principles calculations based on density-functional theory to investigate the structure, electronic properties, surface states, and topological properties of A15-type Mo₃Si compounds. The thermodynamic properties show that Mo₃Si exhibits thermodynamic stability, and its band structure and density of states indicate that Mo₃Si is a metallic compound. Meanwhile, the next calculations show the existence of potential topological properties of Mo₃Si, with suspected Dirac cones and many multiple concatenation points with linear dispersions in the vicinity of the Fermi energy level. In addition, the study of edge states suggests that topological surface states are highly likely to exist in Mo₃Si, revealing its potential applications in electron transport and quantum information processing. Its unique structural properties suggest that Mo₃Si is highly likely to be a topological material with broad potential applications.