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High-accuracy first-principles determination of the structural, vibrational and thermodynamical properties of diamond, graphite, and derivatives

Nicolas Mounet·Nicola Marzari
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Abstract

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and density-functional perturbation theory (DFPT) lattice dynamics at the GGA-PBE level. Overall, very good agreement is found for the structural properties and phonon dispersions, with the exception of the c/a ratio in graphite and the associated elastic constants and phonon dispersions. Both the C_33 elastic constant and the Gamma to A phonon dispersions are brought to close agreement with available data once the experimental c/a is chosen for the calculations. The thermal expansion, the temperature dependence of the elastic moduli and the specific heat have been calculated via the quasi-harmonic approximation. Graphite shows a distinctive in-plane negative thermal-expansion coefficient that reaches the minimum around room temperature, in very good agreement with experiments. Thermal contraction in graphene is found to be three times as large; in both cases, ZA acoustic modes are shown to be responsible for the contraction, in a direct manifestation of the membrane effect predicted by Lifshitz over fifty years ago.

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Nicolas Mounet, Nicola Marzari. 2004-12-22. High-accuracy first-principles determination of the structural, vibrational and thermodynamical properties of diamond, graphite, and derivatives. https://doi.org/10.1103/physrevb.71.205214

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