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

Abstract

The electronic, magnetic, elastic, and vibrational properties of new double half-Heusler (DHH) alloys V2Ni2Z′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 V2Ni2Z′Z′′ alloys promising candidates for high-performance spintronics devices and other advanced technological applications.