A theoretical study of the bonding properties of R4Sb3 compounds

IF 3.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences Pub Date : 2025-04-16 DOI:10.1016/j.solidstatesciences.2025.107936

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

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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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R4Sb3化合物键合性质的理论研究

本研究利用密度泛函理论计算研究了稀土锑化合物，特别是Yb4Sb3和La4Sb3的电子结构和键合性质。分析表明，Yb4Sb3表现出主要的离子性质，而La4Sb3表现出更大程度的共价键。此外，二价镱的存在导致Yb4Sb3在高温下发生p型导电。相反，La4Sb3表现出n型导电性，因为从稀土金属到锑的电子转移更大。这些发现对控制R4Sb3化合物性能的结构和电子特性提供了有价值的见解，有助于开发用于热电能量转换的先进材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Sciences 化学-无机化学与核化学

CiteScore

6.60

自引率

2.90%

发文量

214

审稿时长

27 days

期刊介绍： Solid State Sciences is the journal for researchers from the broad solid state chemistry and physics community. It publishes key articles on all aspects of solid state synthesis, structure-property relationships, theory and functionalities, in relation with experiments. Key topics for stand-alone papers and special issues: -Novel ways of synthesis, inorganic functional materials, including porous and glassy materials, hybrid organic-inorganic compounds and nanomaterials -Physical properties, emphasizing but not limited to the electrical, magnetical and optical features -Materials related to information technology and energy and environmental sciences. The journal publishes feature articles from experts in the field upon invitation. Solid State Sciences - your gateway to energy-related materials.