Anharmonic properties from a generalized third order ab~initio approach: theory and applications to graphite and graphene

By L. Paulatto, F. Mauri, M. Lazzeri. 2013

192 citations recorded by the source corpus.

We have implemented a generic method, based on the 2n + 1 theorem within density functional perturbation theory, to calculate the anharmonic scattering coefficients among three phonons with arbitrary wave vectors. The method is used to study the phonon broadening in graphite and graphene mono- and bilayers. The broadening of the high-energy optical branches is highly nonuniform and presents a series of sudden steps and spikes. At finite temperature, the two linearly dispersive acoustic branches TA and LA of graphene have nonzero broadening for small wave vectors. The broadening in graphite and bilayer graphene is, overall, very similar to the graphene one, the most remarkable feature being the broadening of the quasiacoustical Z-polarized branch. Finally, we study the intrinsic anharmonic contribution to the thermal conductivity of the three systems, within the single mode relaxation time approximation. We find the conductance to be in good agreement with experiments in the out-of-plane direction but underestimate by a factor 2 in-plane.

Subfields: Civil and Structural Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/4d93525d3acaa8869ab855f5c398dd4bf857303a

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Civil and Structural Engineering

1. Nicola Marzari
2. Michele Simoncelli
3. F. Mauri

In Materials Chemistry

1. Michele Simoncelli
2. Nicola Marzari
3. F. Mauri
4. Feliciano Giustino
5. Alexander A. Balandin

Citations in the corpus

• Wigner Formulation of Thermal Transport in Solids (2021, methodology): “Thermal conductivity calculations have been performed with the software D3Q, using a mesh 8×7×5.”