Lattice dynamics and thermal conductivity of calcium fluoride via first-principles investigation

2016 ◽  
Vol 119 (9) ◽  
pp. 095103 ◽  
Author(s):  
Yuan-Yuan Qi ◽  
Tian Zhang ◽  
Yan Cheng ◽  
Xiang-Rong Chen ◽  
Dong-Qing Wei ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Calcium Fluoride ◽  
Lattice Dynamics

scholarly journals Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Ji Qi ◽  
Baojuan Dong ◽  
Zhe Zhang ◽  
Zhao Zhang ◽  
Yanna Chen ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Single Crystals ◽  
Layered Structure ◽  
First Principles ◽  
Sound Speed ◽  
Lattice Dynamics ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Atomic Structures ◽  
Order Of Magnitude

Abstract A solid with larger sound speeds usually exhibits higher lattice thermal conductivity. Here, we report an exception that CuP2 has a quite large mean sound speed of 4155 m s−1, comparable to GaAs, but single crystals show very low lattice thermal conductivity of about 4 W m−1 K−1 at room temperature, one order of magnitude smaller than GaAs. To understand such a puzzling thermal transport behavior, we have thoroughly investigated the atomic structures and lattice dynamics by combining neutron scattering techniques with first-principles simulations. This compound crystallizes in a layered structure where Cu atoms forming dimers are sandwiched in between P atomic networks. In this work, we reveal that Cu atomic dimers vibrate as a rattling mode with frequency around 11 meV, which is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low lattice thermal conductivity.

Lattice dynamics and thermal conductivity of cesium chloride via first-principles investigation

2017 ◽  
Vol 254 ◽  
pp. 31-36 ◽  
Author(s):  
Cui He ◽  
Cui-E Hu ◽  
Tian Zhang ◽  
Yuan-Yuan Qi ◽  
Xiang-Rong Chen
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Dynamics ◽  
Cesium Chloride

scholarly journals Thermal Conductivity of Wurtzite Zinc-Oxide from First-Principles Lattice Dynamics – a Comparative Study with Gallium Nitride

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Xufei Wu ◽  
Jonghoon Lee ◽  
Vikas Varshney ◽  
Jennifer L. Wohlwend ◽  
Ajit K. Roy ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Zinc Oxide ◽  
Gallium Nitride ◽  
Comparative Study ◽  
First Principles ◽  
Lattice Dynamics

Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

2018 ◽  
Vol 272 ◽  
pp. 28-32 ◽  
Author(s):  
Ting Liang ◽  
Wen-Qi Chen ◽  
Cui-E. Hu ◽  
Xiang-Rong Chen ◽  
Qi-Feng Chen
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lithium Fluoride ◽  
Lattice Dynamics ◽  
First Principles Calculations
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