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Ab initio lattice thermal conductivity of bulk and thin-film α-Al2O3

Published online by Cambridge University Press:  22 August 2018

Bonny Dongre ,
Jesús Carrete ,
Natalio Mingo  and
Georg K.H. Madsen
Bonny Dongre
Affiliation:
Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria
Jesús Carrete
Affiliation:
Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria
Natalio Mingo
Affiliation:
LITEN, CEA-Grenoble, 17 rue des Martyrs, 38054 Grenoble Cedex 9, France
Georg K.H. Madsen*
Affiliation:
Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria
*
Address all correspondence to Georg K.H. Madsen at [email protected]
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Abstract

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.

Type
Research Letters
Information
MRS Communications , Volume 8 , Issue 3 , September 2018 , pp. 1119 - 1123
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Copyright
Copyright © Materials Research Society 2018 

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