Spin-orbit coupling renormalization of the natural optical activity of Pb5Ge3O11 from first-principles (opens in new tab)

We present a first-principles study of the natural optical activity of the gyroelectric Pb$_5$Ge$_3$O$_{11}$ crystal, explicitly accounting for spin-orbit coupling (SOC) effects. We derive a new analytical expression for the gyration coefficients within the recent framework of long-wavelength density-functional perturbation theory [Phys. Rev. Lett. \textbf{131}, 086902 (2023)], which significantly improves computational efficiency by reducing th...