First-principles study of the structural and thermodynamic properties of ZrH2

The structural and elastic properties of the ZrH2 are investigated using the full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method within the generalized gradient in the frame of the density functional theory. The ground state properties such as lattice constant, bulk modulus and elastic constants are in good agreement with experimental and theoretical data. Through the quasi-harmonic Debye model, in which the phononic effects are considered, we have obtained successfully the thermodynamic properties such as the thermal expansion coefficient, Debye temperature and heat capacity in the whole pressure range from 0 to 50 GPa and temperature range from 0 to 1300 K.