Ab initio study of the topological itinerant transport properties observed between excited edge states in a 2D compound with the Mn15B16Ni composition

Abstract

We theoretically demonstrate how the competition between band inversion and spin–orbit coupling (SOC) results in the nontrivial topology of band evolution, using two-dimensional (2D) Mn₁₆B₁₆ as a matrix. This study utilizes the ab initio method with the generalized gradient approximation (GGA+U scheme) and Wannier functions to investigate the topological and transport properties of the Ni-doped structure. The Ni atom induces dynamical antilocalization, which appears due to the phase accumulation between time-reversed fermion loops. A key observation is that when band inversion dominates over SOC, “twin” Weyl cones appear in the band structure, in which the Weyl cones caused by the large Berry curvature coupling with the net magnetization lead to the significantly enhanced anomalous Hall conductivity (AHC). Interestingly, the nested small polaron and energy band inversion coexist with SOC. An analysis of the projected energy band shows that the doped Ni atom induces a strong spin wave for both spin up and spin down.