Optical Properties of Weyl Semimetals from First Principles

Recent experiments have shown interesting optical behavior in Weyl semimetals, a topologically nontrivial class of materials. Weyl semimetals (WSMs) are characterized by linearly dispersive band touchings in the bulk states (in three dimensions) where electrons can be treated as massless Weyl fermions. This talk will focus on our evaluation of optical properties, hot carrier generation and dynamics in different Weyl semimetals using first principles calculations incorporating electron-phonon interactions. In particular, we explore TaAs, in which record-breaking second-harmonic generation and bulk photovoltaic effects have been recently reported. We will build upon our ab initio framework to include nonlinear optical properties for direct comparison with these exciting observations.