Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2011-08-31
Phys. Rev. B 84, 125426 (2011)
Physics
Condensed Matter
Statistical Mechanics
13 pages, 5 figures, Accepted for publication in Physical Review B
Scientific paper
We have used an atomistic {\it ab initio} approach with no adjustable parameters to compute the lattice thermal conductivity of Si$_{0.5}$Ge$_{0.5}$ with a low concentration of embedded Si or Ge nanoparticles of diameters up to 4.4 nm. Through exact Green's function calculation of the nanoparticle scattering rates, we find that embedding Ge nanoparticles in $\text{Si}_{0.5}\text{Ge}_{0.5}$ provides 20% lower thermal conductivities than embedding Si nanoparticles. This contrasts with the Born approximation which predicts an equal amount of reduction for the two cases, irrespective of the sign of the mass difference. Despite these differences, we find that the Born approximation still performs remarkably well, and it permits investigation of larger nanoparticle sizes, up to 60 nm in diameter, not feasible with the exact approach.
Broido D. A.
Kundu Anjan
Mingo Natalio
Stewart Derek A.
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