Anisotropic thermal transport in Weyl semimetal TaAs: a first principles calculation

2016 ◽  
Vol 18 (25) ◽  
pp. 16709-16714 ◽  
Author(s):  
Tao Ouyang ◽  
Huaping Xiao ◽  
Chao Tang ◽  
Ming Hu ◽  
Jianxin Zhong
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
First Principles Calculation ◽  
Weyl Semimetal ◽  
Anisotropic Thermal Conductivity

Distinct anisotropic thermal conductivity is observed in the Weyl semimetal TaAs.

scholarly journals Study of anisotropic thermal conductivity in textured thermoelectric alloys by Raman spectroscopy

RSC Advances ◽  
2021 ◽  
Vol 11 (39) ◽  
pp. 24456-24465
Author(s):  
Rapaka S. C. Bose ◽  
K. Ramesh
Keyword(s):  
Crystal Structure ◽  
Thermal Conductivity ◽  
Raman Spectroscopy ◽  
Transport Properties ◽  
Thermal Transport ◽  
Layered Crystal ◽  
Layered Crystal Structure ◽  
Thermal Transport Properties ◽  
Anisotropic Thermal Conductivity ◽  
P Type

Polycrystalline p-type Sb1.5Bi0.5Te3 (SBT) and n-type Bi2Te2.7Se0.3 (BTS) compounds possessing layered crystal structure show anisotropic electronic and thermal transport properties.

scholarly journals Impact of Noble-Gas Filler Atoms on the Lattice Thermal Conductivity of CoSb3 Skutterudites: First-Principles Modelling

2020 ◽  
Author(s):  
Jianqin Tang ◽  
Jonathan Skelton
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Noble Gas ◽  
Detailed Balance ◽  
Resonant Scattering ◽  
Acoustic Mode ◽  
Cage Compounds ◽  
Mode Dispersion ◽  
Group Velocities

We present a systematic first-principles modelling study of the structural dynamics and thermal transport in the CoSb<sub>3</sub> skutterudites with a series of noble-gas filler atoms. A range of analysis techniques are proposed to estimate the filler rattling frequencies, to quantify the separate impacts of filling on the phonon group velocities and lifetimes, and to show how changes to the phonon spectra and interaction strengths lead to suppressed lifetimes. The fillers are found to reduce the thermal conductivity of the CoSb<sub>3</sub> framework by up to 15 % primarily by suppressing the group velocities of low-lying optic modes. Calculations show that the filler rattling frequencies are determined by a detailed balance of increasing atomic mass and stronger interactions with the framework, and are a good predictor of their impact on the heat transport. Lowering the rattling frequency below ~1.5 THz by selecting heavy fillers that interact weakly with the framework is predicted to produce a much larger suppression of the thermal transport, by inducing avoided crossings in the acoustic-mode dispersion and facilitating resonant scattering with a consequent large reduction in the lifetimes. Approximate rattling frequencies determined from the harmonic force constants may therefore provide a useful metric for selecting filler atoms to optimise the thermal transport in skutterudites and other cage compounds such as clathrates.

Anomalous layer thickness dependent thermal conductivity of Td-WTe2 through first-principles calculation

2020 ◽  
Vol 384 (30) ◽  
pp. 126751
Author(s):  
Chao Wu ◽  
Chenhan Liu ◽  
Yi Tao ◽  
Yan Zhang ◽  
Yunfei Chen
Keyword(s):  
Thermal Conductivity ◽  
Layer Thickness ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

2018 ◽  
Vol 20 (3) ◽  
pp. 1809-1816 ◽  
Author(s):  
Robert L. González-Romero ◽  
Alex Antonelli ◽  
Anderson S. Chaves ◽  
Juan J. Meléndez
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Anisotropic Thermal Conductivity

An ultralow lattice thermal conductivity of 0.14 W m−1 K−1 along the b⃑ axis of As2Se3 single crystals was obtained at 300 K by first-principles calculations involving density functional theory and the resolution of the Boltzmann transport equation.

scholarly journals Insights into the thermal conductivity of MOF-5 from first principles

RSC Advances ◽  
2021 ◽  
Vol 11 (58) ◽  
pp. 36928-36933
Author(s):  
Shenglong Zhang ◽  
Jian Liu ◽  
Linhua Liu
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Strain Engineering ◽  
First Principles Calculations ◽  
Metal Substitution

The mechanism of thermal transport in MOF-5 and the tailoring strategies of thermal conductivity κ via metal substitution and strain engineering were investigated by first-principles calculations.

Ternary Weyl semimetal NbIrTe4 proposed from first-principles calculation

2017 ◽  
Vol 96 (2) ◽  
Author(s):  
Lei Li ◽  
Huan-Huan Xie ◽  
Jing-Sheng Zhao ◽  
Xiao-Xiong Liu ◽  
Jian-Bo Deng ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Weyl Semimetal
Sign in / Sign up

Export Citation Format

Share Document