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 Grüneisen parameter are compared with available experimental data.
- Received 25 December 2001
DOI:https://doi.org/10.1103/PhysRevB.65.235114
©2002 American Physical Society