A theoretical study of the bonding properties of R4Sb3 compounds

Vincent Pelletier; Hugo Bouteiller; Bruno Fontaine; David Berthebaud; Jean Claude Crivello; Franck Gascoin; Takao Mori; Jean François Halet; Régis Gautier

doi:10.1016/j.solidstatesciences.2025.107936

A theoretical study of the bonding properties of R₄Sb₃ compounds

Vincent Pelletier
, Hugo Bouteiller
, Bruno Fontaine
, David Berthebaud
, Jean Claude Crivello
, Franck Gascoin
, Takao Mori
, Jean François Halet
, Régis Gautier

Applied Microanalysis and Thermophysics

Research output: Contribution to journal › Article › peer-review

Abstract

This study investigates the electronic structure and bonding properties of rare-earth antimonide compounds, specifically Yb₄Sb₃ and La₄Sb₃, utilizing density functional theory calculations. The analysis reveals that Yb₄Sb₃ exhibits a predominantly ionic character whereas La₄Sb₃ displays a greater degree of covalent bonding. Moreover, the presence of divalent ytterbium leads to p-type conduction at high temperatures in Yb₄Sb₃. Conversely, La₄Sb₃ displays n-type conduction because of a larger electronic transfer from the rare-earth metal towards antimony. These findings provide valuable 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.

Original language	English
Article number	107936
Journal	Solid State Sciences
Volume	164
DOIs	https://doi.org/10.1016/j.solidstatesciences.2025.107936
State	Published - Jun 2025

Funding

The authors are grateful to the Agence Nationale de la Recherche (ANR – Project HIGHTHERM – ANR-18-CE05-0037). V.P. thanks the Région Bretagne for a Ph.D. grant.

Keywords

DFT
Electronic structure
Rare-earth antimonides
Thermoelectrics

Access to Document

10.1016/j.solidstatesciences.2025.107936

Cite this

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title = "A theoretical study of the bonding properties of R4Sb3 compounds",

abstract = "This study investigates the electronic structure and bonding properties of rare-earth antimonide compounds, specifically Yb4Sb3 and La4Sb3, utilizing density functional theory calculations. The analysis reveals that Yb4Sb3 exhibits a predominantly ionic character whereas La4Sb3 displays a greater degree of covalent bonding. Moreover, the presence of divalent ytterbium leads to p-type conduction at high temperatures in Yb4Sb3. Conversely, La4Sb3 displays n-type conduction because of a larger electronic transfer from the rare-earth metal towards antimony. These findings provide valuable 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.",

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author = "Vincent Pelletier and Hugo Bouteiller and Bruno Fontaine and David Berthebaud and Crivello, \{Jean Claude\} and Franck Gascoin and Takao Mori and Halet, \{Jean Fran{\c c}ois\} and R{\'e}gis Gautier",

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AU - Pelletier, Vincent

AU - Bouteiller, Hugo

AU - Fontaine, Bruno

AU - Berthebaud, David

AU - Crivello, Jean Claude

AU - Gascoin, Franck

AU - Mori, Takao

AU - Halet, Jean François

AU - Gautier, Régis

PY - 2025/6

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N2 - This study investigates the electronic structure and bonding properties of rare-earth antimonide compounds, specifically Yb4Sb3 and La4Sb3, utilizing density functional theory calculations. The analysis reveals that Yb4Sb3 exhibits a predominantly ionic character whereas La4Sb3 displays a greater degree of covalent bonding. Moreover, the presence of divalent ytterbium leads to p-type conduction at high temperatures in Yb4Sb3. Conversely, La4Sb3 displays n-type conduction because of a larger electronic transfer from the rare-earth metal towards antimony. These findings provide valuable 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.

AB - This study investigates the electronic structure and bonding properties of rare-earth antimonide compounds, specifically Yb4Sb3 and La4Sb3, utilizing density functional theory calculations. The analysis reveals that Yb4Sb3 exhibits a predominantly ionic character whereas La4Sb3 displays a greater degree of covalent bonding. Moreover, the presence of divalent ytterbium leads to p-type conduction at high temperatures in Yb4Sb3. Conversely, La4Sb3 displays n-type conduction because of a larger electronic transfer from the rare-earth metal towards antimony. These findings provide valuable 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.

KW - DFT

KW - Electronic structure

KW - Rare-earth antimonides

KW - Thermoelectrics

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