Broido, D. A. and Malorny, M. and Birner, G. and Mingo, Natalio and Stewart, D. A. (2007) Intrinsic lattice thermal conductivity of semiconductors from first principles. APPLIED PHYSICS LETTERS, 91 (23): 231922. ISSN 0003-6951,
Full text not available from this repository. (Request a copy)Abstract
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 (< 5% difference at room temperature) between the calculated and measured intrinsic lattice thermal conductivities of silicon and germanium. As such, this method may provide predictive theoretical guidance to experimental thermal transport studies of bulk and nanomaterials as well as facilitating the design of new materials. (c) 2007 American Institute of Physics.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | FUNCTIONAL PERTURBATION-THEORY; CRYSTALS; SILICON; SIMULATION; TRANSPORT; SOLIDS; PHASES; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 25 Nov 2020 07:54 |
| Last Modified: | 25 Nov 2020 07:54 |
| URI: | https://pred.uni-regensburg.de/id/eprint/31813 |
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