Wednesday, December 5, 2012

1212.0470 (Giorgia Fugallo et al.)

Ab initio variational solution for lattice thermal conductivity in

Giorgia Fugallo, Michele Lazzeri, Lorenzo Paulatto, Francesco Mauri
We present a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation. We use the variational principle and the conjugate gradient scheme, which provide us with an algorithm faster than the one previously used in literature and able to always convergence to the exact solution. Three-phonon normal and umklapp collision, isotope scattering and border effects are rigorously treated in the calculation. Good agreement with experimental data for diamond is found. Moreover we show that that by growing more enriched diamond samples it is possible to achieve values of thermal conductivity up to three times larger than the commonly observed in isotopically enriched diamond samples with 99.93% C12 and 0.07 C13.
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