Theoretical Simulations of the Structural Stability, Elastic, Electronic, Magnetic and Thermodynamic Properties of New Half-metallic Cr2GdSn1 – xPbx Alloys

Authors I. Asfour

Département de Technologie des Matériaux, Faculté de Physique, Université des Sciences et de la Technologie d'Oran Mohamed Boudiaf (USTO-MB), BP 1505, El M'naouer, 31000 Oran, Alegria

Issue Volume 13, Year 2021, Number 4
Dates Received 21 June 2021; revised manuscript received 15 August 2021; published online 25 August 2021
Citation I. Asfour, J. Nano- Electron. Phys. 13 No 4, 04017 (2021)
PACS Number(s) 63.70. + h, 75.50.Cc
Keywords FP-LAPW, Electronic properties (3) , Ferromagnetic (7) , Half-metallic, Debye model.

Based on full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT), the structural, elastic, electronic, magnetic, thermodynamic and thermal properties of quaternary Heusler Cr2GdSn1 – xPbx alloys have been studied under the generalized gradient approximation (GGA). The structural properties show the stability of Cr2GdSn1 – xPbx alloys in the ferromagnetic phase, where their equilibrium structural parameters (lattice constant a(Å), bulk modulus B(GPa) and its first-pressure derivative (B´) are evaluated. The elastic constants for the cubic system (C11, C12, and C44) and anisotropy are computed to prove the mechanical stability of these compounds. The electronic results reveal that both Cr2GdSn1 – xPbx alloys have a perfect half-metallic nature. The magnetic properties reveal that the total magnetic moment of cubic Cr2GdSn and Cr2GdPb compounds is equal to – 12μB and – 11μB, respectively, affirming their complete half-metallic behavior. The quasi-harmonic Debye model, as implemented in the Gibbs code, was used to predict the thermal properties of Cr2GdSn1 – xPbx. These alloys seem to be a potential candidate of spintronic devices.

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