# A theoretical study of the bonding properties of R4Sb3 compounds

https://mdr.nims.go.jp/datasets/d1be7049-9064-4787-9bf4-b54cbfe63d82

## File

- [MDI-Solid State Sciences-A theoretical study of the bonding properties of R4Sb3 compounds.pdf](https://mdr.nims.go.jp/filesets/46cf194a-4f54-441c-a0f1-aedb481f2d7e/download) ([Detail](https://mdr.nims.go.jp/filesets/46cf194a-4f54-441c-a0f1-aedb481f2d7e.md))

## Id

d1be7049-9064-4787-9bf4-b54cbfe63d82

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-11-08T17:15:16.459406Z

## Updated at

2025-11-10T07:30:05.973843Z

## Published at

2025-11-10T07:25:08.925341Z

## Doi

https://doi.org/10.48505/nims.5876

## First published url

https://doi.org/10.1016/j.solidstatesciences.2025.107936

## Date published

2025-04-17

## Recorded date published

2025-6

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: A theoretical study of the bonding properties of R4Sb3 compounds
  title_type: original
  lang: en

## Description

- description: This study investigates the electronic structure and bonding properties
    of rare-earth antimonide compounds, specifically Yb₄Sb₃ and La₄Sb₃, utilizing
    density functional theory calculations. The research aims to elucidate the differences
    in thermoelectric performance between these materials, which are considered for
    high-temperature applications. The analysis reveals that Yb₄Sb₃ exhibits a predominantly
    ionic character with divalent ytterbium, leading to p-type conduction at high
    temperatures. In contrast, La₄Sb₃ displays more covalent bonding and n-type conduction.
    The study also explores the challenges of doping Yb₄Sb₃ with trivalent rare-earth
    atoms, a process crucial for enhancing its thermoelectric efficiency. The findings
    provide insights into the structural and electronic properties that govern the
    performance of R₄Sb₃ compounds, contributing to the development of advanced materials
    for thermoelectric energy conversion.
  description_type: abstract
  lang: und

## Creator

- name: Vincent Pelletier
  role: author
- name: Hugo Bouteiller
  role: author
- name: Bruno Fontaine
  role: author
- name: David Berthebaud
  role: author
- name: Jean-Claude Crivello
  role: author
- name: Franck Gascoin
  role: author
- name: Takao Mori
  role: author
  orcid: https://orcid.org/0000-0003-2682-1846
  organization: National Institute for Materials Science
- name: Jean-François Halet
  role: author
- name: Régis Gautier
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: thermoelectric
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Solid State Sciences
  issn: '12932558'
  volume: '164'
  article_number: '107936'

## Conference



## Related item



## Funding

- identifier: ANR-18-CE05-0037
  funder_name: ANR

## 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: 46cf194a-4f54-441c-a0f1-aedb481f2d7e
  filename: MDI-Solid State Sciences-A theoretical study of the bonding properties
    of R4Sb3 compounds.pdf
  content_type: application/pdf
  size: 942456
  md5: d9c8e19d42936eb92d0c47ace6c581d2

## Thumbnail

fileset_id: 46cf194a-4f54-441c-a0f1-aedb481f2d7e
filename: MDI-Solid State Sciences-A theoretical study of the bonding properties of
  R4Sb3 compounds.pdf