Abstract:
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.
