Titre :

Investigating structure, magneto-electronic, and thermoelectric properties of the new d(0) quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations

Auteur(s) :

Gheriballah, S. [Auteur]
Bouabdellah, B. [Auteur]
Oughilas, A. [Auteur]
Boukli, M. A. [Auteur]
Rahmoune, M. [Auteur]
SAYEDE, Adlane [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux

Titre de la revue :

Indian Journal of Pure and Applied Physics

Nom court de la revue :

Indian J. Pure Appl. Phys.

Numéro :

58

Pagination :

818-824

Date de publication :

2020-11-29

ISSN :

0019-5596

Mot(s)-clé(s) :

Thermoelectric properties
Electronic structures
Half-Metals
Quaternary Heusler compounds
Magnetic properties

Discipline(s) HAL :

Chimie/Chimie inorganique

Résumé en anglais : [en]

The ab initio calculations based on the density functional theory (DFT) using the self-consistent full potential linearized augmented plane wave (FPLAPW) method were performed to explore the electronic structures, magnetic ...
Lire la suite >The ab initio calculations based on the density functional theory (DFT) using the self-consistent full potential linearized augmented plane wave (FPLAPW) method were performed to explore the electronic structures, magnetic and thermoelectric properties of quaternary alloys RbCaCZ (Z = P, As, Sb) with quaternary Heusler structure. Results showed that FM-Y3 is the most favorable atomic arrangement. All the compounds are found to be half-metallic ferromagnetic materials with an integer magnetic moment of 2.00 μB, which predominantly derives from the strong spin polarization of p channels of C hybridized with Z elements. The predicted minority (half-metallic) band gaps were found to be 1.86 (0.87), 1.72 (0.78), and 1.78 (0.71) eV for Z = P, As, and Sb, respectively. Thermoelectric properties of the RbCaCZ (Z = P, As, Sb) materials are additionally computed over an extensive variety of temperature and it is discovered that all compounds demonstrates higher figure of merit. The half-metallic structures of these compounds with large band gaps and adequate Seebeck coefficients mean that they are suitable for use in spintronic and thermoelectric device applications.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Équipe(s) de recherche :

Couches minces & nanomatériaux (CMNM)

Date de dépôt :

2022-03-02T07:15:08Z
2024-02-05T08:40:34Z