# Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi<sub>2</sub>, Mn<sub>4</sub>Si<sub>7</sub>, and <i>β</i>-FeSi<sub>2</sub>

https://mdr.nims.go.jp/datasets/90b1615a-82ac-4435-b3b1-0134a7b78a97

## File

- [3d_ver8_after_proofing_table_250707.pdf](https://mdr.nims.go.jp/filesets/ed173e50-cfc5-47c1-a110-2582f8807648/download) ([Detail](https://mdr.nims.go.jp/filesets/ed173e50-cfc5-47c1-a110-2582f8807648.md))

## Id

90b1615a-82ac-4435-b3b1-0134a7b78a97

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-07-07T02:03:09.783305Z

## Updated at

2025-07-07T04:24:13.722349Z

## Published at

2026-07-01T23:28:08.464024Z

## Doi

https://doi.org/10.48505/nims.5563

## First published url

https://doi.org/10.35848/1347-4065/ade487

## Date published

2025-06-01

## Recorded date published

2025-6-1

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Electronic structure and chemical bonding in semiconducting 3d transition-metal
    silicides CrSi<sub>2</sub>, Mn<sub>4</sub>Si<sub>7</sub>, and <i>β</i>-FeSi<sub>2</sub>
  title_type: original
  lang: en

## Description

- description: The electronic properties and chemical bonding of semiconducting 3d
    transition-metal (TM) silicides—CrSi2, Mn4Si7, and β-FeSi2—were investigated using
    first-principles calculations. The density of states (DOS), orbital-projected
    DOS, and crystal orbital bond indices (COBIs) revealed that the electronic states
    of these silicides consisted of Si 3s states, bonding states of Si 3p and TM 3d
    orbitals, nonbonding states of TM 3d orbitals, antibonding states of Si 3p and
    TM 3d orbitals, and a bandgap (Eg) formed between the TM 3d nonbonding states
    and Si 3p-TM 3d antibonding states. The Löwdin charges and integrated COBI values
    indicate small charge transfer between the TM and Si atoms and suggest that the
    TM–Si interaction has a delocalized nature, similar to metallic bonding. Additionally,
    the Eg calculated using the generalized gradient approximation is comparable to
    the Eg determined experimentally for these silicides.
  description_type: abstract
  lang: und

## Creator

- name: Motoharu Imai
  role: author
  orcid: https://orcid.org/0000-0002-5848-113X
- name: Masao Arai
  role: author
  orcid: https://orcid.org/0000-0003-0088-5649

## Contact agent



## Publisher

organization: IOP Publishing

## Managing organization



## Keyword

- subject: silicides
  schema: not_defined
- subject: semiconductor
  schema: not_defined
- subject: first-principles calculation
  schema: not_defined
- subject: chemical bonding
  schema: not_defined

## Rights

- description: This is the Accepted Manuscript version of an article accepted for
    publication in Japanese Journal of Applied Physics.  IOP Publishing Ltd is not
    responsible for any errors or omissions in this version of the manuscript or any
    version derived from it.  The Version of Record is available online at https://doi.org/10.35848/1347-4065/ade487.
  identifier: https://creativecommons.org/licenses/by-nc-nd/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-07-02
end_date: 2026-07-02

## Journal

- title: Japanese Journal of Applied Physics
  issn: '00214922'
  volume: '64'
  issue: '6'
  article_number: '061003'

## Conference



## Related item



## Funding

- identifier: " JP22H00268"
  funder_name: Japan Society for the Promotion of Science
  description: 科学研究費補助金
- identifier: JP21H01365
  funder_name: Japan Society for the Promotion of Science
  description: 科学研究費補助金

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## Chemical composition



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## Fileset

- id: ed173e50-cfc5-47c1-a110-2582f8807648
  filename: 3d_ver8_after_proofing_table_250707.pdf
  content_type: application/pdf
  size: 2129253
  md5: 3785e63605d79f81856a42a67bb68a65

## Thumbnail

fileset_id: ed173e50-cfc5-47c1-a110-2582f8807648
filename: 3d_ver8_after_proofing_table_250707.pdf