Full spectrum optical constant interface to the Materials Project

نویسندگان

چکیده

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 full spectrum optical from visible ultraviolet to hard x-ray wavelengths based on real-space Green’s function code FEFF10 structural data Materials Project (MP). The manager its associated tools provide an interface MP database. parallelizes FEFF computations over all absorption edges each database specified by unique MP-ID. determine distribution computational resources needed that case. Similarly, selected sets can be computed single-shot. To illustrate approach, results several elemental solids periodic table, as well sample compound, compare our predictions experimental results. In addition, calculated elements which there is stable solid at standard conditions available As spectra, these interpreted terms atomic-like background fine-structure contributions.

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ژورنال

عنوان ژورنال: Computational Materials Science

سال: 2022

ISSN: ['1879-0801', '0927-0256']

DOI: https://doi.org/10.1016/j.commatsci.2021.110904