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… Expand
Structural, vibrational and thermodynamic properties of carbon allotropes from first-principles : diamond, graphite, and nanotubes
The structural, dynamical, and thermodynamic properties of different carbon allotropes are computed using a combination of ab-initio methods: density-functional theory for total-energy calculationsExpand
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 ambientExpand
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)Expand
Computational study of lattice dynamics and thermodynamic properties of energetic solid cyanuric triazide
Abstract The structural, vibrational and thermodynamic properties of the cyanuric triazide crystal is investigated through density functional theory (DFT) simulations within the dispersion correctedExpand
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 theExpand
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 ofExpand
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-harmonicExpand
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 availableExpand
Anharmonic effects on thermodynamic properties of a graphene monolayer
We extend the unsymmetrized self-consistent-field method (USF) for anharmonic crystals to layered non-Bravais crystals to investigate structural, dynamical and thermodynamic properties of aExpand
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 andExpand


The phonon dispersion of graphite revisited
Abstract We review calculations and measurements of the phonon dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with theExpand
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 densityExpand
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 quasiharmonicExpand
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. Expand
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 forExpand
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-conservingExpand
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!Expand
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 wholeExpand
Ab initio lattice dynamics of diamond.
  • Pavone, Karch, +4 authors Baroni
  • Physics, Medicine
  • 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. Expand
First-principles calculations of the thermal expansion of metals
We present first-principles calculations of the thermal expansion of several simple metals (Al, Li, and Na) within the quasiharmonic approximation. Linear-response theory is used to determine theExpand