AFLOW-EMERALD: ElectroMagnetic modes EngineeRing in Advanced LayereD materials

Abstract

Layered and periodically patterned heterostructures underpin advanced optical, photonic, and plasmonic (meta)materials, whose rational design demands electromagnetic solvers that are both numerically robust and tightly linked to the underlying material properties. Here, we present AFLOW-EMERALD (ElectroMagnetic modes EngineeRing in Advanced LayereD materials), an open-source, modular, Python-based computational framework for simulating electromagnetic wave propagation in finite and periodic layered (meta)materials. Built around a unified object-oriented architecture, AFLOW-EMERALD combines a numerically stable scattering-matrix method with plane-wave expansion and extends to rigorous coupled-wave analysis for laterally patterned structures such as gratings. The software computes optical spectra, spatial field distributions, and photonic band structures, including complex-k dispersion in lossy, dispersive media. A streamlined YAML workflow allows users to seamlessly import dielectric function datasets from experimental, literature, or first-principles sources. Owing to its modular design, AFLOW-EMERALD is readily extensible and suitable for integration into computational materials-design pipelines, providing a practical platform for the coupled material-geometry engineering of dielectric photonic crystals, plasmonic multilayers, hyperbolic metamaterials, and more complex architectures supporting, e.g., surface and volume plasmon-polariton modes.