First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives

@article{Mounet2005FirstprinciplesDO,
  title={First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives},
  author={Nicolas Mounet and Nicola Marzari},
  journal={Physical Review B},
  year={2005},
  volume={71},
  pages={205214}
}
The structural, dynamical, and thermodynamic properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory total-energy calculations and density-functional perturbation theory lattice dynamics in the generalized gradient approximation. 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… 

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