First-principles calculations of optical constants

MDR Open Deposited

The energy loss function (ELF) describes the interaction between electrons and matter in solids. It is essential for understanding quantitative surface analyses such as Auger electron and X-ray photoelectron spectroscopy. The optical constant and ELF, however, are unknown for most materials in the 20–50 eV energy range, where electron–solid interactions are strong, owing to experimental difficulties. We calculate and make a database of ELFs and optical constants using optical data of 35 inorganic semiconductors in a wide energy range (0.1 eV – 1 MeV) using first-principles calculations with FEFF and WIEN2k. The calculated ELFs for GaAs and InSb agree very well with the available experimental data. We evaluate the resulting 35 ELFs with two sum rules, the f-sum rule and the Kramers–Kronig sum rule. Their mean absolute errors are 1.6% and 0.05%, respectively. All data can be obtained from the materials data repository provided by the National Institute for Materials Science.

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Date published
  • 06/07/2021
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  • 06/07/2021
Last modified
  • 07/07/2021
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