LiMPtTl (M = Ti, Zr) Heusler alloys for high-performance energy harvesting: a DFT study.

ABSTRACT: The current study explores the electronic, thermodynamic, elastic, optical, and thermoelectric properties of the quaternary Heusler alloys LiMPtTl (M = Ti, Zr) using the full-potential linearized augmented plane wave method within the framework of density functional theory, along with semiclassical Boltzmann transport theory. Band structure and density of states calculations indicate semiconducting behavior with indirect band gaps of 0.84 eV for LiTiPtTl and 0.99 eV for LiZrPtTl. Calculations of formation energies, elastic constants, and temperature-dependent thermodynamic properties indicate structural stability, mechanical robustness, and overall stability, while also reflecting anisotropic properties. Optical spectra indicate strong dielectric behavior in the low-energy regime (~ 2 eV),

SUBMITTER: Sharma R 

PROVIDER: S-EPMC13473669 | biostudies-literature | 2026 Jun

REPOSITORIES: biostudies-literature