First-principles-based thermodynamic description of solid copper using the tight-binding approach

A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion and the free energy are calculated in the quasi-harmonic approximation. The resulting thermal expansion, the temperature and volume dependence of the elastic constants, the Debye temperature, and the Grüneisen parameter are compared with available experimental data.