First-Principles-Based Thermodynamic Description of Solid Copper Using the Tight-Binding Approach
نویسندگان
چکیده
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and highsymmetry phonon modes. With the resulting model the first-principlesbased phonon dispersion and the free energy are calculated in the quasiharmonic approximation. The resulting thermal expansion, the temperatureand volume-dependence of the elastic constants, the Debye temperature, and the Grüneisen parameter are compared with available experimental data. PACS numbers: 63.20.Dj, 64.30.+t, 65.40.De, 65.40.Gr Typeset using REVTEX 1
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