Tunable electronic and optical properties in buckling non-lamellar B3S monolayer

2021 ◽  
Author(s):  
Shaohua Lu ◽  
Yiyuan Cai ◽  
X. J. Hu
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Spectrum Analysis ◽  
First Principles ◽  
Phonon Spectrum ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
First Principles Calculations

We propose a novel polymorph of hexagonal B3S monolayer by combing structure swarm intelligence and first-principles calculations. Phonon spectrum analysis and ab initio molecular dynamics simulation indicate that the new...

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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