Linear and nonlinear optical responses in the chiral multifold semimetal BeAu: A quantum-geometric perspective

Abstract

Chiral topological semimetals provide a natural platform for exploring how multifold band topology and quantum geometry manifest in optical and photovoltaic responses. BeAu is a chiral multifold semimetal hosting band crossings at $Γ$, $M$, and $R$ with Chern numbers $C_Γ=-4$, $C_M=-2$, and $C_R=+4$, respectively. In this work, we study the linear optical conductivity and second-order dc photocurrent responses of BeAu using fully relativistic first-principles calculations. The calculated interband linear optical conductivity, Re $σ_{xx}(ω)$, is quantitatively reproduced by $(e^2/\hbar)ωg_{xx}(ω)$, showing that its spectral features are governed by the photon energy factor and the variation of the photon energy-resolved quantum-metric spectral weight. The linear shift current conductivity is closely related to the symplectic connection, whereas the circular injection current susceptibility is governed by the transition-resolved product of Berry curvature and the interband group velocity difference. At the Fermi level, the linear shift current conductivity reaches approximately -810 $μ$A/V$^2$ at a photon energy of 0.05 eV. Aligning the chemical potential with the multifold crossings strongly reshapes both responses, producing the largest linear shift current conductivity peak for $μ=μ_R$ and pronounced changes in the magnitude and sign of the circular injection current susceptibility. The circular photogalvanic trace is strongly photon-energy and chemical-potential dependent and does not exhibit a broad quantized plateau, indicating competing multiband transitions. Our results establish a unified quantum-geometric description of the linear and nonlinear optical responses of BeAu and identify it as a promising platform for optoelectronic phenomena governed by multifold band topology and quantum geometry.