Quadrupole topological insulators in Ta2M3Te5 (M = Ni, Pd) monolayers

Higher-order topological insulators have been introduced in the precursory Benalcazar-Bernevig-Hughes quadrupole model, but no electronic compound has been proposed to be a quadrupole topological insulator (QTI) yet. In this work, we predict that Ta2M3Te5 (M = Pd, Ni) monolayers can be 2D QTIs with second-order topology due to the double-band inversion. A time-reversal-invariant system with two mirror reflections (M-x and M-y) can be classified by Stiefel-Whitney numbers (w(1), w(2)) due to the combined symmetry TC2z. Using the Wilson loop method, we compute w(1) = 0 and w(2) = 1 for Ta2Ni3Te5, indicating a QTI with q(xy) = e/2. Thus, gapped edge states and localized corner states are obtained. By analyzing atomic band representations, we demonstrate that its unconventional nature with an essential band representation at an empty site, i.e., A(g)@4e, is due to the remarkable double-band inversion on Y-Gamma. Then, we construct an eight-band quadrupole model with M-x and M-y successfully for electronic materials. These transition-metal compounds of A(2)M(1,3)X(5) (A = Ta, Nb; M = Pd, Ni; X = Se, Te) family provide a good platform for realizing the QTI and exploring the interplay between topology and interactions.

Automated summary

This work predicts that Ta2M3Te5 (M = Pd, Ni) monolayers can be 2D quadrupole topological insulators (QTIs) with second-order topology. The topological properties are determined by computing Stiefel-Whitney numbers and the unconventional nature is demonstrated through analysis of atomic band representations. These findings provide an important platform for realizing QTIs and exploring the interplay between topology and interactions.