Full spectrum optical constant interface to the Materials Project

TL;DR

This paper introduces a Python workflow that efficiently computes full spectrum optical constants for materials using the FEFF10 code and Materials Project data, enabling large-scale and detailed optical property analysis.

Contribution

The work presents a new automated, parallelized workflow integrating FEFF10 with the Materials Project database for comprehensive optical constant simulations across many materials.

Findings

Results for nearly all elemental solids show good agreement with experimental data.

The workflow efficiently computes optical constants over the entire spectrum from UV-VIS to hard X-ray.

Atomic-like background and fine-structure contributions are key to interpreting the spectra.

Abstract

Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulations of full spectrum optical constants from the UV-VIS to hard x-ray wavelengths based on the real-space Green's function code FEFF10 and structural data from the Materials Project (MP). The Corvus workflow manager and its associated tools provide an interface to FEFF10 and the MP database. The workflow parallelizes the FEFF computations of optical constants over all absorption edges for each material in the MP database specified by a unique MP-ID. The workflow tools determine the distribution of computational resources needed for that case. Similarly, the optical constants for selected sets of materials can be computed in a single-shot. To illustrate the approach, we present results for nearly all elemental solids in the periodic table, as well as a sample compound, and compared with experimental results. As in x-ray absorption spectra, these results are interpreted in terms of an atomic-like background and fine-structure contributions.