B. Dongre, J. Carrete, N. Mingo, G.K.H. Madsen:
"Ab-inito lattice thermal conductivity of bulk and thin-film α-Al2O3";
MRS Communications, 8 (2018), 3; S. 1119 - 1123.

Kurzfassung englisch:
The thermal conductivities (κ) of bulk and thin-film α-Al2O3 are calculated from first principles using both the local density approximation (LDA) and the generalized gradient approximation (GGA) to exchange and correlation. The room temperature single-crystal LDA value ~39 W/m K agrees well with the experimental values ~35-39 W/m K, whereas the GGA values are much smaller ~26 W/m K. Throughout the temperature range, LDA is found to slightly overestimate κ, whereas GGA strongly underestimates it. We calculate the κ of crystalline α-Al2O3 thin films and observe a maximum of 79% reduction for 10 nm thickness.

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