Optical Activity of Solids from First Principles

Abstract

Within the framework of independent particle approximation, the optical activity tensor of solids is formulated as from different contributions: the magnetic dipole, electric quadrupole, and band dispersion terms. The first two terms have similar counterparts in the theory of finite systems, while the last term is unique for crystals. The magnetic dipole and electric quadrupole transition moments are calculated with a sum-over-states formulation. We apply the formulation to calculate and analyze the optical rotation of elemental tellurium and the circular dichroism of $(6,4)$ carbon nanotube. Decomposed optical activity into different contributions are discussed. The calculated spectra agree well with experiments. As a showcase of achiral crystals, we calculate the optical activity of wurtzite GaN.

8 pages; 7 figures

References in corpus (5)

• Berry Phase Effects on Electronic Properties
• Many-body perturbation theory calculations using the yambo code
• Gyrotropic effects in trigonal tellurium studied from first principles
• Band theory of spatial dispersion in magnetoelectrics
• Strain and screening: Optical properties of a small-diameter carbon nanotube from first principles

Cited by in corpus (7)

• Breaking symmetry with light: photo-induced chirality in a non-chiral crystal
• Multipole theory of optical spatial dispersion in crystals
• Circular Dichroism of Crystals from First Principles
• First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals
• Unique properties of the optical activity in noncentrosymmetric superconductors: sum rule, missing area, and relation with the superconducting Edelstein effect
• \textit{Ab initio} \textit{GW}-BSE theory of optical activity in $\alpha$-quartz
• Orbital optical activity in noncentrosymmetric metals and superconductors