Thermodynamic properties of Cu under high pressure

The total energies, structural properties and elastic constants of Cu at T=0 k have been calculated by the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation (GGA) correction in the frame of density functional theory. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/V0 on pressure P, cell volume V on temperature T, linear thermal expansion on temperature and Debye temperature Θ and specific heat CV on pressure are successfully obtained. The obtained pressure dependence of the normalized volume at 300 K is in excellent agreement with the experimental results.