Prediction of a kagome topological superconducting family: XB3 (X=Ni, Pd)

Abstract

Materials featuring the kagome configuration hold significant research potential following their discovery. Drawing inspiration from MgB2, we introduce a kagome topological superconducting family: XB3 (X=Ni, Pd). This prediction is based on first-principles calculations and an analysis of bulk-edge correspondence. In this family, the boron atoms transition from their original honeycomb arrangement to form a stable kagome lattice, as confirmed by the phonon spectrum analysis. Through the calculations of the topological invariant and surface states, we establish that these materials belong to the Z2 Dirac metal category with nodal surface characteristics. Employing the Allen-Dynes modified McMillan formula, we anticipate superconducting critical temperatures, denoted as Tc, of 14.5 K for NiB3 and 19.1 K for PdB3. These values surpass most of both conventional topological superconductors' candidates and kagome superconductors due to the relatively robust electron-phonon coupling. Moreover, the spin texture analysis of the Dirac cone at the high symmetry point K lends further support to their status as topological superconductors. Consequently, the XB3 family presents an exciting platform for experimental investigations into topological superconductors and their potential applications in fault-tolerant quantum computation.

Source-reported materials — not catalogue approval

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