Emerging Weyl Semimetal States in Ternary TaPxAs1−x Alloys: Insights from Electronic and Topological Analysis

This study presents a thorough analysis of the electronic structures of the TaPxAs1−x series of compounds, which are of significant interest due to their potential as topological materials. Using a combination of first principles and Wannier‐based tight‐binding methods, this study investigates both the bulk and surface electronic structures of the compounds for varying compositions (x = 0, 0.25, 0.50, 0.75, 1), with a focus on their topological properties. By using chirality analysis, (111) surface electronic structure analysis, and surface Fermi arcs analysis, it is established that the TaPxAs1−x compounds exhibit topologically nontrivial behavior, characterized as Weyl semimetals (WSMs). The effect of spin–orbit coupling (SOC) on the topological properties of the compounds is further studied. In the absence of SOC, the compounds exhibit linearly dispersive fourfold degenerate points in the first Brillouin zone (FBZ) resembling Dirac semimetals. However, the introduction of SOC induces a phase transition to WSM states, with the number and position of Weyl points (WPs) varying depending on the composition of the alloy. For example, TaP has 12 WPs in the FBZ. The findings provide novel insights into the electronic properties of TaPxAs1−x compounds and their potential implications for the development of topological materials for various technological applications. This paper investigates the structural and electronic properties of TaPxAs1−x alloys using first principles calculations, with a focus on their topological properties. The authors found that the alloys exhibit a Weyl semimetal phase with multiple Weyl points, and Fermi arcs connecting the Weyl points on the surface. These results provide insights for designing new topological materials for applications in spintronics and quantum computing.