Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics

2018 ◽  
Vol 20 (20) ◽  
pp. 14024-14030 ◽  
Author(s):  
Yajing Sun ◽  
Zhigang Shuai ◽  
Dong Wang

Our first-principles molecular dynamics simulation demonstrates that puckered AsP monolayer has reduced thermal conductivity and increased anisotropy as compared to black phosphorene.

2020 ◽  
Vol 161 ◽  
pp. 112004
Author(s):  
Hongyu Zhang ◽  
Jizhong Sun ◽  
Yingmin Wang ◽  
Thomas Stirner ◽  
Ali Y. Hamid ◽  
...  

1995 ◽  
Vol 103 (12) ◽  
pp. 5031-5040 ◽  
Author(s):  
G. A. de Wijs ◽  
G. Pastore ◽  
A. Selloni ◽  
W. van der Lugt

2016 ◽  
Vol 45 (24) ◽  
pp. 9812-9819 ◽  
Author(s):  
Chad Priest ◽  
Ziqi Tian ◽  
De-en Jiang

First principles molecular dynamics simulation reveals the structure and solvation of the Ca2UO2(CO3)3 complex in water and the hydrogen bonding network that differentiates the two Ca ions.


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