Optical activity of selenium: A nearly first-principles calculation.

Abstract

For optical activity, we have derived a band-theoretic formula and evaluated it within the self-energy-corrected local-density-approximation approach using a plane-wave basis. For optically uniaxial, trigonal selenium, we compute (i) \ensuremath{\rho}, the optical rotatory power for propagation along the optic axis, (ii) ${\mathit{g}}_{11}$, a gyration tensor component, (iii) ${\mathit{d}}_{11}$ for second-harmonic generation, and (iv) ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{e}}$ and ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{o}}$, the two dielectric constants. These comprehensive results are the first reported in the literature for any crystal, and they agree with some, but not all, available measurements which are often not consistent with each other.