scholarly journals Monte Carlo analysis of transient electron transport in wurtzite Zn1−xMgxO combined with first principles calculations

AIP Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 017145 ◽  
Author(s):  
Ping Wang ◽  
Linlin Hu ◽  
Yintang Yang ◽  
Xuefei Shan ◽  
Jiuxu Song ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Electron Transport ◽  
First Principles ◽  
Monte Carlo Analysis ◽  
First Principles Calculations

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate

2021 ◽  
Author(s):  
Sebastian Eisele ◽  
Fabian M. Draber ◽  
Steffen Grieshammer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
Defect Interactions ◽  
The Impact ◽  
Ionic Defect

First principles calculations and Monte Carlo simulations reveal the impact of defect interactions on the hydration of barium-zirconate.

Energetics and Structural Investigation of Double-Walled Carbon and Silicon Nanotubes

2000 ◽  
Vol 633 ◽  
Author(s):  
Solange B. Fagan ◽  
Daniela S. Sartor ◽  
R. Mota ◽  
R. J. Baierle ◽  
Antônio J. R. da Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Structural Investigation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Empirical Potential ◽  
Silicon Nanotubes ◽  
Cohesive Energies

AbstractUsing two different approaches: Monte Carlo simulations with Tersoff empirical potential and first principles calculations, the energetics and the structural properties of double-walled carbon and silicon nanotubes are investigated. Through Tersoff potential, the changes on cohesive energies for the Si and C systems are determined for several outer tubules for a fixed inner tube. Adopting first principles calculations, based on density functional theory, the trends, in terms of the cohesive energies, are compared with the corresponding obtained results using Tersoff empirical potential. The structures, specially of the most stable double-walled nanotubes, are discussed.

Effect of a perturbed acoustic‐phonon distribution on hot‐electron transport: A Monte Carlo analysis

1987 ◽  
Vol 61 (4) ◽  
pp. 1460-1468 ◽  
Author(s):  
Paolo Bordone ◽  
Carlo Jacoboni ◽  
Paolo Lugli ◽  
Lino Reggiani ◽  
Peter Kocevar
Keyword(s):  
Monte Carlo ◽  
Electron Transport ◽  
Acoustic Phonon ◽  
Monte Carlo Analysis ◽  
Hot Electron ◽  
Hot Electron Transport
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