First-Principles Calculation for Thermodynamic Properties of LiD

In this paper, the lattice parameter and bulk modulus of LiD at different pressures and temperatures are calculated by using the density functional theory method within the generalized gradient approximation (GGA). Through the quasi-harmonic Debye model, the thermodynamic properties of the LiD are predicted. The dependences of the normalized primitive cell volume V/V0 on pressure P, the variation of the thermal expansion coefficient α with pressure P and temperature T, as well as the dependences pf the heat capacity Cv on pressure P and temperature T are obtained systematically in the ranges of 0-100GPa and 0-2000K.