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
Merali N.A. Soltanbek N.S. Sagatov N.E. Abuova A.U. Khovaylo V.V. Abuova F.U. Inerbaev T.M.
14 May 2025American Institute of Physics
Journal of Applied Physics
2025#137Issue 18
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.
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L. N. Gumilyov Eurasian National University, Astana, 010000, Kazakhstan
Sobolev Institute of Geology and Mineralogy, Siberian Branch, the Russian Academy of Sciences, Novosibirsk, 630090, Russian Federation
National University of Science and Technology, MISIS, Moscow, 119049, Russian Federation
Vernadsky Institute of Geochemistry and Analytical Chemistry, RAS, Moscow, 119991, Russian Federation
L. N. Gumilyov Eurasian National University
Sobolev Institute of Geology and Mineralogy
National University of Science and Technology
Vernadsky Institute of Geochemistry and Analytical Chemistry
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