Wavevector-dependent optical properties from wavevector-independent proper conductivity tensor

Abstract

We discuss the calculation of the refractive index by means of the ab initio scalar dielectric function and point out its inherent limitations. To overcome these, we start from the recently proposed fundamental, microscopic wave equation in materials in terms of the frequency- and wavevector-dependent dielectric tensor, and investigate under which conditions the standard treatment can be justified. Thereby, we address the question of neglecting the wavelength dependence of microscopic response functions. Furthermore, we analyze in how far the fundamental, microscopic wave equation is equivalent to the standard wave equation used in theoretical optics. In particular, we clarify the relation of the “effective” dielectric tensor used there to the microscopic dielectric tensor defined in ab initio physics.Graphical abstract