This research aimed to explore the structural, electronic, mechanical, and vibrational properties of double half Heusler compounds with the generic formula Ti₂Pt₂ZSb (Z = Al, Ga, and In), using density functional theory calculations. The generalized gradient approximation within the PBE functional was employed for structural relaxation and for calculations of vibrational and mechanical properties and thermal conductivity, while the hybrid HSE06 functional was employed for calculations of the electronic properties. Our results demonstrate that these compounds are energetically favorable and dynamically and mechanically stable. Our electronic structure calculations revealed that the Ti₂Pt₂AlSb double half Heusler compound is a non-magnetic semiconductor with an indirect band gap of 1.49 eV, while Ti₂Pt₂GaSb and Ti₂Pt₂InSb are non-magnetic semiconductors with direct band gaps of 1.40 eV. Further analysis, including phonon dispersion curves, the electron localization function (ELF), and Bader charge analysis, provided insights into the bonding character and vibrational properties of these materials. These findings suggest that double half Heusler compounds are promising candidates for thermoelectric device applications and energy-conversion devices, due to their favorable properties.

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.

This research investigates the structural, electronic, mechanical, and vibrational properties of double half-Heusler compounds with the generic formula Ti2Pt2ZSb (Z = Al, Ga, and In) using density functional theory calculations. The generalized gradient approximation within the Perdew-Burke-Ernzerhof functional was employed for structural optimization and the hybrid HSE06 functional for electronic properties. Our results demonstrate that these compounds are energetically favorable, dynamically and mechanically stable. Electronic structure calculations reveal that Ti2Pt2AlSb double half-Heusler compound is a non-magnetic semiconductor with an indirect bandgap of 1.49 eV, while Ti2Pt2GaSb and Ti2Pt2InSb are non-magnetic semiconductors with direct bandgaps of 1.40 eV. The alloys exhibit low lattice thermal conductivity (2.35–2.66 W/mK) and high melting temperature (1211–1248 K), making them promising candidates for high-technological applications. Further performed analysis, including phonon dispersion curves, electron localization function (ELF), and Bader charge analysis, provides insights into the bonding character and vibrational properties of these materials.

In this study, a systematic investigation of the structural, electronic, and mechanical properties of CuNiZ (Z = Al, Ga, Sb, Sn) half-Heusler alloys was carried out based on density functional theory (DFT). The obtained results confirm the dynamical and mechanical stability of these alloys and provide insights into their structural symmetry and bonding nature. The electronic structure analysis revealed that CuNiZ alloys exhibit metallic behavior, while the calculated elastic moduli and Poisson's ratio characterize their mechanical strength. Furthermore, the calculations indicated the dominance of ionic bonding in these alloys and confirmed their compliance with fundamental mechanical stability criteria. The CuNiAl, CuNiSb, and CuNiSn alloys were found to be mechanically stable, with their anisotropy coefficients and other elastic parameters determined. This study demonstrates that CuNiZ half-Heusler alloys are promising candidates for functional materials. In particular, their mechanical robustness and structural properties make them potential candidates for applications in thermoelectric and spintronic devices.