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

Sven P. Rudin·M. D. Jones·C. W. Greeff·R. C. Albers
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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.

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Sven P. Rudin, M. D. Jones, C. W. Greeff, R. C. Albers. 2002-01-09. First-Principles-Based Thermodynamic Description of Solid Copper Using the Tight-Binding Approach. https://doi.org/10.1103/physrevb.65.235114

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