Lattice thermal conductivity in β-Ga2O3 from first principles

被引：146

作者：

Santia, Marco D. ^{[1
]}

Tandon, Nandan ^{[1
]}

Albrecht, J. D. ^{[1
]}

机构：

[1] Michigan State Univ, Dept Elect & Comp Engn, E Lansing, MI 48824 USA

来源：

APPLIED PHYSICS LETTERS | 2015年 / 107卷 / 04期

关键词：

D O I：

10.1063/1.4927742

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The lattice thermal conductivity for bulk beta-Ga2O3 is computed from the phonon Boltzmann transport equation using first-principles methods to obtain scattering rates. Force constants for both the second and third order potential interactions are computed with a real-space finite-displacement approach. Phonon band structures as well as anharmonic properties are then computed and used to calculate the bulk thermal conductivity tensor kappa, for temperatures ranging from 25 K to 1050 K. The calculated conductivity tensor components and analytic fits to their temperature dependences are elaborated. We compare our results with available data and show good agreement with experimentally observed values. Decomposing kappa into mode contributions reveals that optical phonon modes contribute significantly to the overall thermal conductivity, as much as 44% at 300 K in the [010] direction, which differs from previous interpretations of experimentally observed thermal conductivity tensor anisotropy. (C) 2015 AIP Publishing LLC.

引用

页数：4

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