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

  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},
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… 

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient

First principles calculation of phonon dispersion, thermodynamic properties and B1-to-B2 phase transition of lighter alkali hydrides

The phonon dispersions of LiD, LiH and NaH for B 1 and B 2 phases are computed using density-functional perturbation theory (DFPT) with both local density (LDA) and generalized gradient (GGA)

Lattice dynamics and disorder-induced contraction in functionalized graphene

The lattice dynamics and disorder-induced contraction in hydrogenated, fluorinated, and chlorinated graphene are studied by first-principles simulation. The effects of the functionalization on the

Vibrational modes and low-temperature thermal properties of graphene and carbon nanotubes: Minimal force-constant model

We present a phenomenological force-constant model developed for the description of lattice dynamics of $s{p}^{2}$ hybridized carbon networks. Within this model approach, we introduce a set of

Vibrational and thermodynamic properties of α-, β-, γ-, and 6, 6, 12-graphyne structures

Electronic, vibrational, and thermodynamic properties of different graphyne structures, namely α-, β-, γ-, and 6 , 6 , 12 ?> -graphyne, are investigated through first principles–based quasi-harmonic

Thermodynamic properties of pure and doped (B, N) graphene

Ab initio density functional perturbation theory (DFPT) has been employed to study the thermodynamical properties of pure and doped graphene sheet and the results have been compared with available

Density functional and dislocation theory of graphite related to nuclear materials

This thesis concerns the physicochemical understanding of radiation damage in graphite. It is structured in two parts, the first being a foundation of elastic and bonding properties in graphite and



Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes

Accurate calculations for the phonon dispersion relations of single-wall armchair and zigzag nanotubes are presented. The calculations are performed using a plane-wave basis set and density

Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA

The thermal properties of bulk copper are investigated by performing ab initio density functional theory and density functional perturbation theory calculations and using the quasiharmonic

Ab initio calculation of phonon dispersions in semiconductors.

The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail and real-space interatomic force constants for these materials are obtained, which are useful both for interpolating the dynamical matrices through the Brillouin zone, and as ingredients of approximate calculations for mixed systems such as alloys and microstructures.


Calculations have been performed using the generalized-gradient approximation (GGA) for the exchange-correlation functional of Perdew, Burke, and Ernzerhof (PBE) within density-functional theory for

Ab initio phonon dispersions of single-wall carbon nanotubes

Phonon-dispersion curves for a series of single-wall carbon nanotubes (SWCNT's) have been obtained by ab initio supercell approach. Force constants are calculated using norm-conserving

Phonon dispersions: Performance of the generalized gradient approximation

By computing the phonon dispersions of a few selected solids ~Si, C, Al, and Cu!, within density-functional perturbation theory, we compare the performance of the local density approximation ~LDA!

Surface phonon dispersion in graphite and in a lanthanum graphite intercalation compound

Using high-resolution electron energy-loss spectroscopy the surface-phonon dispersion of graphite has been determined in the \ensuremath{\Gamma}K direction over the whole energy range and the whole

Ab initio lattice dynamics of diamond.

  • PavoneKarch Baroni
  • Materials Science
    Physical review. B, Condensed matter
  • 1993
A first principles calculation of lattice dynamical properties of diamond using density-functional perturbation theory together with plane-wave expansion and nonlocal pseudopotentials and the validity of the ab initio calculation for describing properties beyond the harmonic approximation is tested.

Lattice Dynamics of Pyrolytic Graphite

The frequencies of certain normal modes of vibration of the graphite lattice have been studied on samples of high-quality pyrolytic graphite by coherent, inelastic-neutron-scattering techniques. Some