Insights into the structural complexity and local disorder of crystalline AsTe 3 from semi-automated first-principles modelling

Sylvian Cadars; Olivier Masson; Jean-Paul Laval; Firas E. Shuaib; Andrea Piarristeguy; Gaëlle Delaizir; Assil Bouzid

doi:10.1039/d4cp02941k

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Insights into the structural complexity and local disorder of crystalline AsTe 3 from semi-automated first-principles modelling

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Insights into the structural complexity and local disorder of crystalline AsTe 3 from semi-automated first-principles modelling

Sylvian Cadars, Olivier Masson, Jean-Paul Laval, Firas E. Shuaib, Andrea Piarristeguy, Gaëlle Delaizir et Assil Bouzid

Physical Chemistry Chemical Physics, Vol.27(4), pp.2158-2176

2025

DOI: https://doi.org/10.1039/d4cp02941k

Résumé

A semi-automated protocol is designed to construct and evaluate structural models of the yet-unsolved crystal structure of the recently-discovered metastable AsTe 3 thermoelectric material and shed light on electronic-structure–property relationships.

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Titre: Insights into the structural complexity and local disorder of crystalline AsTe 3 from semi-automated first-principles modelling
Créateurs - sans rôle: Sylvian Cadars - Université de Limoges
Olivier Masson - Université de Limoges
Jean-Paul Laval - Institut de Recherche sur les Céramiques
Firas E. Shuaib - Université de Limoges
Andrea Piarristeguy - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGM
Gaëlle Delaizir - Centre National de la Recherche Scientifique
Assil Bouzid - Université de Limoges
Détails de publication: Physical Chemistry Chemical Physics, Vol.27(4), pp.2158-2176
Identifiants: 99161798309311
Unité académique: Institut Charles Gerhardt Montpellier - ICGM
Langue: English
Type de ressource: Journal article
Champs locaux: hal-04990570