| Abstract Scope |
Effects involving interactions between electromagnetic waves and applied electric field in materials, commonly known as electro-optic effects, have remarkably diverse applications ranging from telecommunications to next-generation photonic devices. Identification of materials with large electro-optic response is highly desirable for these applications, however, associated experiments remain challenging. Ab initio calculations provide a convenient avenue for evaluating the strength of electro-optic effects in crystals. Here, we introduce an efficient workflow for predicting tensorial electro-optic coefficients (Pockels and Kerr) in crystals of most symmetries, including all the necessary ingredients, such as dielectric, elasto-optic, electrostrictive tensors, etc. This approach can also be utilized for evaluating descriptors in high-throughput evaluations of optical properties. We benchmark our simulations on tetragonal BaTiO3 and hexagonal AlN crystals, obtaining good agreement with results of prior experimental and theoretical reports. |