Optical Activity of Solids from First Principles
ORAL
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.
*This work was supported by the Center for Hybrid Organic Inorganic Semiconductors for Energy (CHOISE), an Energy Frontier Research Center funded by the Office of Basic Energy Sciences, Office of Science within the US Department of Energy. Y.Y. acknowledges the support of National Science Foundation under contract no. DMR-1807818.
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Presenters
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Xiaoming Wang
- University of Toledo