First-Principles-Based Thermodynamic Description of Solid Copper Using the Tight-Binding Approach

Abstract

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 Gruneisen parameter are compared with available experimental data.

submitted to Physical Review B