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Anharmonic properties from a generalized third-order<i>ab initio</i>approach: Theory and applications to graphite and graphene
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 …