论文标题
固体的光学活动
Optical Activity of Solids from First Principles
论文作者
论文摘要
在独立粒子近似的框架内，固体的光活性张量从不同的贡献中提出：磁偶极子，电二极管和带分散项。前两个术语在有限系统的理论中具有相似的对应物，而最后一个术语对于晶体来说是唯一的。磁偶极子和电二极管过渡矩是通过总体配方计算的。我们应用该公式来计算和分析元素柜的光学旋转和$（6,4）$碳纳米管的圆形二色性。讨论了分解的光活性为不同的贡献。计算出的光谱与实验非常吻合。作为Achiral晶体的展示，我们计算了Wurtzite gan的光学活性。
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.
