First-principle calculations of electronic and elastic properties of LiInTe2 chalcopyrite under different hydrostatic pressures

摘要

Electronic band structure, density of state and lattice constants of LiInTe₂ semiconductor have been calculated using first-principle density functional theory (DFT). Elastics stiffness constants, bulk modulus, shear modulus, Poisson's ratio and B/G ratio have been determined under 0 GPa, 2 GPa, 4 GPa, 5 GPa and 6 GPa pressures and found to be stable upto 5 GPa. Computed results are in reasonable agreement with the available results.