Intrinsic lattice thermal conductivity of semiconductors from first principles

Intrinsic lattice thermal conductivity of semiconductors from first principles

We present an ab initio theoretical approach to accurately describe phonon thermal transport in semiconductors and insulators free of adjustable parameters. This technique combines a Boltzmann formalism with density functional calculations of harmonic and anharmonic interatomic force constants. With...

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Veröffentlicht in:Applied physics letters 2007-12, Vol.91 (23)
Hauptverfasser: Broido, D. A., Malorny, M., Birner, G., Mingo, Natalio, Stewart, D. A.
Format: Artikel
Sprache:eng
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Zusammenfassung:We present an ab initio theoretical approach to accurately describe phonon thermal transport in semiconductors and insulators free of adjustable parameters. This technique combines a Boltzmann formalism with density functional calculations of harmonic and anharmonic interatomic force constants. Without any fitting parameters, we obtain excellent agreement (
ISSN:0003-6951
1077-3118
DOI:10.1063/1.2822891