Journal of New Technology and Materials
Volume 12, Numéro 2, Pages 62-69
2022-12-20

First-principles Investigation Of Magneto-electronic Properties And Band Jahn-teller Effects In Nicomnsi1-xalx Quaternary Heusler



Authors : Abbes El Habib . Abbassa Hamza . Meskine Said . Bouhamou Imen . Boukortt Abdelkader .

Abstract

Using ab initio calculations, density functional theory (DFT) calculations have been performed to investigate the electronic and magnetic properties of NiCoMnSi1-xAlx (x=0, 0.25, 0.50, 0.75 and 1) quaternary Heusler compounds. To check the evolution of band Jahn teller effect in quaternary Heusler alloy and known the main raison to get the ground state energy by deforming the martensitic phase, we focused our work on the structural stability related to the formation of a Heusler alloy from two different crystallographic structures (cubic and tetragonal), for different concentrations. The structural, electronic and magnetic properties are calculated for all concentrations in both cubic and tetragonally distorted structure. Variation of total energy versus volume indicates that the crystallographic structures shift the cubic shape from a concentration of 0.50, which can be essential due to the Jahn-Teller effect. Magnetic properties of all studied alloys give the total magnetic moment of 4.086 µB, 4.561 µB, 5.024 µB, 5.092 µB and 5.000 µB respectively. With an integer value of total magnetic moment, NiCoMnAl alloy has a 100% spin polarisation at Fermi level with a half-metallic behaviour.

Keywords

Heusler compounds ; ferromagnetic ; Band Jahn-Teller effect ; ab-initio calculations

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