Investigating structure, magneto-electronic, ...
Document type :
Article dans une revue scientifique: Article original
Permalink :
Title :
Investigating structure, magneto-electronic, and thermoelectric properties of the new d(0) quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations
Author(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
Bouabdellah, B. [Auteur]
Oughilas, A. [Auteur]
Boukli, M. A. [Auteur]
Rahmoune, M. [Auteur]
SAYEDE, Adlane [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux
Journal title :
Indian Journal of Pure and Applied Physics
Abbreviated title :
Indian J. Pure Appl. Phys.
Volume number :
58
Pages :
818-824
Publication date :
2020-11-29
ISSN :
0019-5596
Keyword(s) :
Thermoelectric properties
Electronic structures
Half-Metals
Quaternary Heusler compounds
Magnetic properties
Electronic structures
Half-Metals
Quaternary Heusler compounds
Magnetic properties
HAL domain(s) :
Chimie/Chimie inorganique
English abstract : [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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille
Centrale Lille
ENSCL
Univ. Artois
Université de Lille
Collections :
Research team(s) :
Couches minces & nanomatériaux (CMNM)
Submission date :
2022-03-02T07:15:08Z
2024-02-05T08:40:34Z
2024-02-05T08:40:34Z