# First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors

https://mdr.nims.go.jp/datasets/7d424632-23bd-4e93-8010-e344685d25a7

## File

- [2021_Shinotsuka_eJSSNT19_70.pdf](https://mdr.nims.go.jp/filesets/0b453102-3ec4-41f3-ac61-e88958b8984b/download) ([Detail](https://mdr.nims.go.jp/filesets/0b453102-3ec4-41f3-ac61-e88958b8984b.md))

## Id

7d424632-23bd-4e93-8010-e344685d25a7

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-02-03T02:30:42.164280Z

## Updated at

2026-02-04T03:30:04.359358Z

## Published at

2026-02-04T00:41:42.032346Z

## Doi



## First published url

https://doi.org/10.1380/ejssnt.2021.70

## Date published

2021-07-15

## Recorded date published

2021

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: First-principles Calculations of Optical Energy Loss Functions for 30 Compound
    and 5 Elemental Semiconductors
  title_type: original
  lang: en

## Description

- description: The energy loss function (ELF) describes the interaction between electrons
    and matter in solids. The optical constants or ELFs of most compounds are typically
    unknown in the 10–50 eV energy range, where electron–solid interactions are strong,
    owing to experimental difficulty. In this study, ELFs and optical constants were
    calculated for 35 inorganic semiconductors in a wide energy range (0.1 eV to 1
    MeV) using first-principles calculations with FEFF and WIEN2k. The resulting 35
    ELFs were evaluated using two sum rules, the f-sum rule and the Kramers–Kronig
    sum rule, resulting in average relative errors of 1.6% and 0.05%, respectively.
    The calculated ELFs for InAs, GaAs and InSb agreed well with the experimental
    ELFs obtained from the transmission electron energy loss spectroscopy (EELS) experiments
    and the reflection EELS experiments. The resulting database of ELFs and optical
    constants for 35 compound semiconductors was concluded to be accurate and useful
    for understanding the inelastic scattering processes of semiconductors with respect
    to IMFPs and electron stopping powers. All detailed data are available in the
    materials data repository (MDR) provided by the National Institute for Materials
    Science.
  description_type: abstract
  lang: und

## Creator

- name: Hiroshi Shinotsuka
  role: author
  orcid: https://orcid.org/0000-0001-5147-1396
  organization: National Institute for Materials Science
- name: Hideki Yoshikawa
  role: author
  orcid: https://orcid.org/0000-0002-7389-8865
  organization: National Institute for Materials Science
- name: Shigeo Tanuma
  role: author
  orcid: https://orcid.org/0000-0003-2628-9941
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: Surface Science Society Japan

## Managing organization



## Keyword

- subject: Energy loss function
  schema: not_defined
- subject: Optical constant
  schema: not_defined
- subject: First-principles calculation
  schema: not_defined
- subject: Compound semiconductor
  schema: not_defined
- subject: Inelastic mean free paths
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: e-Journal of Surface Science and Nanotechnology
  issn: '13480391'
  volume: '19'
  start_page: 70
  end_page: 87

## Conference



## Related item

- title: First-principles calculations of optical constants
  identifier: https://doi.org/10.34968/nims.1434
  identifier_type: DOI
  relation_type: is_supplemented_by
  related_item_type: dataset

## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 0b453102-3ec4-41f3-ac61-e88958b8984b
  filename: 2021_Shinotsuka_eJSSNT19_70.pdf
  content_type: application/pdf
  size: 5441845
  md5: 20f1925f3da39eb909b0bdc754fcf2cf

## Thumbnail

fileset_id: 0b453102-3ec4-41f3-ac61-e88958b8984b
filename: 2021_Shinotsuka_eJSSNT19_70.pdf