Phonon thermal transport inBi2Te3from first principles

Phonon thermal transport in Bi2Te3 from first principles

Graphene and Graphene Multilayers: Phonon Thermal Transport

In this entry, we review thermal properties of graphene and multilayer graphene and discuss in detail the optothermal Raman technique developed for the thermal conductivity measurements. We also outline different theoretical approaches used for the description of phonon transport in graphene and provide comparison with the available experimental thermal conductivity data.

Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations

In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the forcedisplacement data from density functional theory calculations. Phonon dispersion is calculated from dynamical matrix constructed using the harmonic force constants and phonon relaxation times are calculated...

Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth

Sit Kerdsongpanya,1,* Olle Hellman,1,2 Bo Sun,3 Yee Kan Koh,3 Jun Lu,1 Ngo Van Nong,4 Sergei I. Simak,1 Björn Alling,1,5 and Per Eklund1,† 1Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden 2Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, USA 3Department of Mechanical Engine...

A first-principles study on the phonon transport in layered BiCuOSe

First-principles calculations are employed to investigate the phonon transport of BiCuOSe. Our calculations reproduce the lattice thermal conductivity of BiCuOSe. The calculated grüneisen parameter is 2.4 ~ 2.6 at room temperature, a fairly large value indicating a strong anharmonicity in BiCuOSe, which leads to its ultralow lattice thermal conductivity. The contribution to total thermal conduc...