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    Linear and nonlinear optical properties in the noncentrosymmetric topological nodal-line semimetals CaAgX (X=As, P) from first principles

    Changjiang Chen, Heng Gao*, Shenghao Huang, Taikang Chen, Hui Zhang†, and Wei Ren‡

    • Department of Physics, Shanghai Key Laboratory of High Temperature Superconductors, International Centre of Quantum and Molecular Structures, Shanghai University, Shanghai, China

    • *Contact author: gaoheng@shu.edu.cn
    • †Contact author: hzhang23@shu.edu.cn
    • ‡Contact author: renwei@shu.edu.cn

    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 CaAgAs1−xPx alloy and the structural centrosymmetric symmetry breaking. In this work, we study the linear and second-order nonlinear optical properties of CaAgX (X=As and P) 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 CaAgAs1−xPx 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 µA/V2. 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 CaAgX (X=As and P) 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 CaAgX holds potential for applications in nonlinear optics and tunable linear electro-optic devices.

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