Unraveling the complex electronic and topological landscape of triclinic enantiomorphic Nb PxAs1-x alloys through first-principles analysis

Abstract

This paper undertakes a comprehensive examination of the electronic and topological properties of triclinic enantiomorphic NbPxAs1-x alloys (x =0, 0.25, 0.50, 0.75, 1) belonging to the space group P1, through first-principles and Wannier-based tight-binding analyses. Our paper reveals band inversion coupled with a distinctive fourfold band crossing near the Fermi energy, attributed to hybridization among Nb-d orbitals. Intriguingly, NbPxAs1-x alloys exhibit nontrivial topological features even without spin-orbit coupling (SOC), primarily due to band inversion. Upon incorporating SOC, the fourfold band crossings transition into gapped bands, bifurcating into pairs of Weyl points with distinct chiralities. These Weyl points possess linear dispersion, categorizing the alloys as type-I topological Weyl semimetals. Additionally, SOC induces the emergence of Fermi arcs in the (111) surface states of the first Brillouin zone, connecting Weyl points of opposite chiralities. The findings establish NbPxAs1-x alloys as promising candidates for applications in topological materials, while enriching the understanding of topological phases and their correlations with electronic structure. © 2023 American Physical Society.