Magnetic and Thermoelectric properties of RbCaYF(Y= C and N) Heusler alloys: Promising Candidates for Embedded Systems in Telecommunications

doi:10.26565/2312-4334-2025-3-37

Kheira Bahnes Laboratory of Technology and Solids Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria; Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0009-0007-3676-1126
Saliha Rezini Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0000-0002-8080-3051
Amel Abbad Laboratory of Technology and Solids Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria; Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0009-0006-1622-5564
Wissam Benstaali Laboratory of Technology and Solids Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria; Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0000-0003-4634-6210
Noureddine Saidi Laboratory of Technology and Solids Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria; Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0009-0004-5343-8572
Omar Belarbi Laboratory of Technology and Solids Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria; Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0009-0002-6504-359X

DOI: https://doi.org/10.26565/2312-4334-2025-3-37

Keywords: Half-metallic, d0 Heusler Alloys, Embedded systems, Thermoelectric Properties, Telecommunications, Wien2k

Abstract

On the basis of density functional theory, the structural, electronic, magnetic and thermoelectric properties of the d0 new quaternary Heusler alloys RbCaYF (Y= C and N) have been analyzed by means of first-principles calculations. The results predict a stable atomic arrangement in Y-type (III) phase with a ferromagnetic order. The two compounds were found to be half-metallic ferromagnets (HMFs) with an integer magnetic moment of 2µ_B for RbCaCF and 1µ_B for RbCaNF. The ferromagnetism observed is originated from the polarization of the p-Y orbitals with an sp-hybridization. In addition, RbCaCF and RbCaNF display large half metallic (HM) gaps of 0.879, 0.672 eV using Generalized Gradient Approximation (GGA), and 1.730, 1.934 eV with Generalized Gradient Approximation Modified Becke and Johnson (GGA-mBJ) respectively demonstrating stable half metallic features. Besides, thermoelectric properties were computed over a wide range of temperatures. The two Heusler alloys exhibit high values of electric conductivity and figure of merit especially at high temperatures. RbCaCF and RbCaNF d0 Heusler alloys present high spin polarization, robust half-metallicity and high thermoelectric coefficients, which makes them good candidates for spintronic and thermoelectric applications leading to promising enhancements for embedded systems in telecommunications.

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