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The frequency dependent phonon Boltzmann equation is transformed to an integral equation over the irreducible part of the Brillouin zone. Simultaneous diagonalization of the collision kernel of that equation and a symmetry crystal class operator allow us to obtain a spectral representation of the lattice thermal conductivity valid at finite frequency. Combining this approach with density functional calculations, an ab initio dynamical thermal conductivity is obtained for the first time. The static thermal conductivity is also obtained as a particular case. The method is applied to C, Si, and Mg2Si and excellent agreement is obtained with the available static thermal conductivity measurements.
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Laurent Chaput
Physical Review Letters
Centre National de la Recherche Scientifique
Université de Lorraine
Institut Jean Lamour
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Laurent Chaput (Fri,) studied this question.
www.synapsesocial.com/papers/69dcca850de68e8319e5383b — DOI: https://doi.org/10.1103/physrevlett.110.265506