Work

Enhanced ferromagnetism in half-metallic CoIrZrAl quaternary Heusler alloy: A density functional study

Year: 2025

Type: article

Abstract: The possibility of synthesis of the quaternary Heusler alloy CoIrZrAl is proposed on the basis of first-principles Density Functional calculations. The equilibrium lattice constant , assuming F-43 m lattice symmetry, is calculated and the Bulk modulus obtained is very close to that of C o 2 ZrAl (Essaoud and Jbara, 2021). CoIrZrAl Heusler alloy is predicted to be a half-metal having an energy gap of 0.7632 eV between t 1 u and e u state in the spin down channel. The ferromagnetic state is the magnetic ground state where the main source of total magnetic moment (= 1 μ B ) is the unpaired electron in the e u state derived from Co-3d and Ir-5d electrons. Upon 50% doping at the Co-site (3d) by an Ir atom having extended 5d state increases the mean field estimate of T C over Co 2 ZrAl. The charge density difference profile clearly establishes that the exchange mechanism is super-exchange between hybrid Co-3d electrons and Ir-5d electrons mediated by their hybridization with Zr-4d electrons. The partial replacement of the Co-3d electrons with less localized Ir-5d electrons leads to robust ferromagnetism and robust half-metallicity under hydrostatic pressure .

Source: Materials Chemistry and Physics

DOI: 10.1016/j.matchemphys.2025.130808

Authors: Mahabubur Rahaman, Molly De Raychaudhury

Institution: West Bengal State University

Language: English

Topic: Heusler alloys: electronic and magnetic properties

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,230

Funder: Massachusetts Department of Higher Education