Proceedings of the Korean Vacuum Society Conference (한국진공학회:학술대회논문집)
- 2014.02a
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- Pages.425.1-425.1
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- 2014
First-principles Calculations of the Phonon Transport in Carbon Atomic Chains Based on Atomistic Green's Function Formalism
- Kim, Hu Sung (Graduate School of EEWS, Korea Advanced Institute for Science and Technology) ;
- Park, Min Kyu (Division of Industrial Metrology Korea Research Institute of Standard and Science) ;
- Kim, Yong-Hoon (Graduate School of EEWS, Korea Advanced Institute for Science and Technology)
- Published : 2014.02.10
Abstract
Thermal transport in nanomaterials is not only scientifically interesting but also technological important for various future electronic, bio, and energy device applications. Among the various computation approaches to investigate lattice thermal transport phenomena in nanoscale, the atomistic nonequilibrium Green's function approach based on first-principles density functional theory calculations appeared as a promising method given the continued miniaturization of devices and the difficulty of developing classical force constants for novel nanoscale interfaces. Among the nanometerials, carbon atomic chains, namely the cumulene (all-doulble bonds,
Keywords
- thermal transport;
- carbon chains;
- density functional theory;
- atomistic nonequilibrium Green's function