Topological states, Fermi-surface nesting, and possible charge-density-wave tendencies in MoNiP and WNiP
Phys. Rev. Materials 10, 094203 – Published 23 September, 2026
DOI: https://doi.org/10.1103/89mt-hgxw
Abstract
In the rapidly evolving field of quantum materials, compounds hosting exotic electronic and topological states have attracted considerable attention owing to their potential applications in spintronics and quantum technologies. Using comprehensive first-principles calculations, we investigate the superconducting equiatomic compounds MoNiP and WNiP, which crystallize in a noncentrosymmetric distorted kagome structure. Our calculations reveal multiple symmetry-protected topological features, including mirror-symmetry-protected nodal lines near the Fermi level and rotation- and mirror-symmetry-protected triple-point (TP) fermions. Notably, while the TP-induced surface states in MoNiP are subtle, the stronger spin-orbit coupling in WNiP drives the emergence of highly distinct and robust topological surface states. The calculated Fermi surfaces exhibit pronounced nesting characteristics, and the real and imaginary parts of the bare Lindhard susceptibility show corresponding finite- enhancements at the same wave vectors. This nesting suggests a possible charge-density-wave (CDW) tendency, which is further supported by phonon softening at related wave vectors, with estimated electron-phonon coupling constants of and 0.59 for MoNiP and WNiP, respectively. Furthermore, both compounds exhibit sizable spin Hall conductivity driven by enhanced spin Berry curvature, with WNiP exhibiting a larger value of approximately at the Fermi level compared with for MoNiP. Phonon calculations also reveal topological phononic nodal lines together with triple-point bosons. Ultimately, the coexistence of experimentally reported superconductivity, possible CDW tendencies, and robust TP surface states provides a promising platform for investigating possible topological superconducting phenomena, establishing MoNiP and WNiP as ideal candidates for exploring complex correlated quantum phenomena.
