# First-principles calculations of optical constants

https://mdr.nims.go.jp/datasets/d9eb8e70-1d8d-4af8-8ad2-f5a5a9de01f9

## Files

- [figures_opticalconst_MDR.pdf](https://mdr.nims.go.jp/filesets/1e827181-d11a-41f3-aa35-61a6faf36118/download) ([Detail](https://mdr.nims.go.jp/filesets/1e827181-d11a-41f3-aa35-61a6faf36118.md))
- [opticalconstant_MDR.dat](https://mdr.nims.go.jp/filesets/0e2139db-7bcf-4d7f-b672-9e421983b534/download) ([Detail](https://mdr.nims.go.jp/filesets/0e2139db-7bcf-4d7f-b672-9e421983b534.md))

## Id

d9eb8e70-1d8d-4af8-8ad2-f5a5a9de01f9

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2021-08-19T06:10:57.334686Z

## Updated at

2022-10-02T17:03:24.598801Z

## Published at

2021-08-19T13:30:10.011227Z

## Doi

https://doi.org/10.34968/nims.1434

## First published url



## Date published

2021-07-06

## Recorded date published

06/07/2021

## Resource type

dataset

## Manuscript type

authors_original

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## Title

- title: First-principles calculations of optical constants
  title_type: original
  lang: en

## Description

- description: 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.
  description_type: abstract
  lang: en

## Creator

- name: SHINOTSUKA, Hiroshi
  role: author
  orcid: https://orcid.org/0000-0001-5147-1396
- name: YOSHIKAWA, Hideki
  role: author
  orcid: https://orcid.org/0000-0002-7389-8865
- name: TANUMA, Shigeo
  role: author
  orcid: https://orcid.org/0000-0003-2628-9941

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## Keyword

- subject: first-principles calculation
  schema: not_defined
- subject: energy loss function
  schema: not_defined
- subject: optical constant
  schema: not_defined
- subject: compound semiconductor
  schema: not_defined

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## Fileset

- id: 1e827181-d11a-41f3-aa35-61a6faf36118
  filename: figures_opticalconst_MDR.pdf
  content_type: application/pdf
  size: 3364933
  md5: c17b8ab7baf35fba6ebc9293680eac2f
- id: 0e2139db-7bcf-4d7f-b672-9e421983b534
  filename: opticalconstant_MDR.dat
  content_type: application/octet-stream
  size: 1806441
  md5: ce1f6ecd08f0fc536d259e550de1d62e

## Thumbnail

fileset_id: 1e827181-d11a-41f3-aa35-61a6faf36118
filename: figures_opticalconst_MDR.pdf