Investigation of the structural, electronic, magnetic, and mechanical characteristics of double half-Heusler alloys V2Ni2Z ′ Z ′ ′ (Z ′ = Al, Ga and Z ′ ′ = Sb, Sn) using ab initio computational methods

Abstract

The electronic, magnetic, elastic, and vibrational properties of new double half-Heusler (DHH) alloys V 2 Ni 2 Z ′ Z ′ ′ are investigated within the density functional theory (DFT) calculations. All investigated alloys demonstrated mechanical, dynamic, and thermodynamic stability and complied with the Slater-Pauling rule. The analysis of their magnetic states indicates that all DHH alloys under investigation exhibit a ferromagnetic ground state. Electronic property analysis reveals that each alloy behaves as a half-metal, with an energy gap in the spin-up channel ranging from 0.103 to 0.653 eV. Based on the B / G ratio, the brittleness-ductility assessment yielded values around 2.5, indicating that alloys are ductile. The combination of magnetic properties, half-metallicity, and mechanical resilience makes these V 2 Ni 2 Z ′ Z ′ ′ alloys promising candidates for high-performance spintronics devices and other advanced technological applications.