247 citations · 667 across the 16 of their papers we have counts for
6 papers · 1 filter
Electronic transport descriptors for the rapid screening of thermoelectric materials
Tianqi Deng, Jose Recatala-Gomez, Masato Ohnishi +11
The discovery of novel materials for thermoelectric energy conversion has potential to be accelerated by data-driven screening combined with high-throughput calculations. One way t…
Ab initio dipolar electron-phonon interactions in two-dimensional materials
Tianqi Deng, Gang Wu, Wen Shi +3
We develop an ab initio formalism for dipolar electron-phonon interactions (EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fröhlich model, we show that the out-…
Itinerant Flat-Band Magnetism in Hydrogenated Carbon Nanotubes
Xiaoping Yang, Gang Wu
We investigate the electronic and magnetic properties of hydrogenated carbon nanotubes using ab initio spin-polarized calculations within both the local density approximation (LDA)…
Thermal rectifier from deformed carbon nanohorns
Gang Wu, Baowen Li
We study thermal rectification in single-walled carbon nanohorns (SWNHs) by using non-equilibrium molecular dynamics (MD) method. It is found that the horns with the bigger top ang…
Single-walled carbon nanotube bundle under hydrostatic pressure studied by the first-principles calculations
Xiaoping Yang, Gang Wu, Jinming Dong
The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the fir…
Structural transformations of double-walled carbon nanotube bundle under hydrostatic pressure
Xiaoping Yang, Gang Wu, Jinming Dong
Three kinds of the response mechanisms to the external pressure have been found for double-walled carbon nanotube (DWNT) bundle, depending strongly on their average radius and symm…