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<strong>Investigating structure, magneto-electronic, and thermoelectric properties of the new d0 quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations</strong>

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Title Statement <strong>Investigating structure, magneto-electronic, and thermoelectric properties of the new d0 quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations</strong>
 
Added Entry - Uncontrolled Name slimane, Gheriballah ; Condensed Matter and Sustainable Development Laboratory (LMCDD), University of Sidi Bel-Abbes, Algeria
badra, Bouabdellah ; Condensed Matter and Sustainable Development Laboratory (LMCDD), University of Sidi Bel-Abbes, Algeria
Ahmed, Oughilas ; Condensed Matter and Sustainable Development Laboratory (LMCDD), University of Sidi Bel-Abbes, Algeria
Mohamed Amine, Boukli ; Condensed Matter and Sustainable Development Laboratory (LMCDD), University of Sidi Bel-Abbes, Algeria
Mohammed, Rahmoune ; Condensed Matter and Sustainable Development Laboratory (LMCDD), University of Sidi Bel-Abbes, Algeria
Adlane, Sayede ; UCCS, CNRS-UMR 8181, Université d'Artois, Faculté des Sciences Jean Perrin, Rue Jean Souvraz, SP 18, 62307 Lens Cedex, France
MESRS ; DGRST
 
Uncontrolled Index Term condensed matter, solid state,
Quaternary Heusler compounds; Electronic structures; Magnetic properties; Half-Metals; Thermoelectric properties
 
Summary, etc. <p>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.</p>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2020-10-29 22:18:54
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/32390
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 58, ##issue.no## 11 (2020): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/32390/0
http://op.niscair.res.in/index.php/IJPAP/article/download/32390/465500364
 
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