Ab initio theory of the lattice thermal conductivity in diamond

URN to cite this document:: urn:nbn:de:bvb:355-epub-94667
DOI to cite this document:: 10.5283/epub.9466

Ward, Alister ; Broido, David ; Stewart, Derek A. ; Deinzer, Gernot

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Date of publication of this fulltext: 24 Sep 2010 07:39

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Abstract

We present a first-principles theoretical approach to calculate the lattice thermal conductivity of diamond based on an exact solution of the Boltzmann transport equation. Density-functional perturbation theory is employed to generate the harmonic and third-order anharmonic interatomic force constants that are required as input. A central feature of this approach is that it provides accurate ...