Linear and nonlinear optical properties in the noncentrosymmetric topological nodal-line semimetals from first principles
Phys. Rev. B 112, 045148 – Published 28 July, 2025
DOI: https://doi.org/10.1103/1387-m75b
Abstract
The topological Dirac nodal-line semimetal CaAgAs has received significant research attention due to its unique physical properties. Moreover, CaAgAs offers an ideal platform to study the linear and second-order nonlinear optical properties of nodal-line semimetals owing to the tunable radius of the nodal ring in the alloy and the structural centrosymmetric symmetry breaking. In this work, we study the linear and second-order nonlinear optical properties of CaAgX and their alloys by density functional theory and a low-energy effective Hamiltonian. The peak values of the imaginary part of the dielectric function and the plateaus of optical conductivity in the low-frequency range are tunable by the radius of the nodal ring in the alloy with different concentrations of P doping. The peak value of the second-harmonic generation for both materials is around 400 pm/V, while the peak value of the shift current for both materials is around 20 . The linear band of topological node-line semimetal can inhibit second-harmonic generation within a low-frequency range due to the linear band dispersion near the Fermi level. The shift current of remains small in the low-frequency range, which is attributed to the low joint density of states value in this range. Our research results indicate that holds potential for applications in nonlinear optics and tunable linear electro-optic devices.