A first-principles study on lattice dynamics, thermodynamics and elastic properties of lithium selenide under high pressure

A first-principles calculations, based on the norm-conserving pseudopotentials and the density functional theory (DFT) and the density functional perturbation theory (DFPT) as implemented in the ABINIT code, have been performed to investigate the structural stability, elastic, lattice dynamic and thermodynamic properties of Li2Se under high pressure. Our results demonstrate that Li2Se in the anti-fluorite structure phase keeps dynamically stable until 100 GPa. The elastic constants and thermodynamic quantities under high pressure are also calculated and discussed.