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

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

2002-01-09

arxiv.org/abs/cond-mat/0201141v1

Physics

Condensed Matter

Materials Science

submitted to Physical Review B

Scientific paper

10.1103/PhysRevB.65.235114

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.

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