Structural and electronic properties of an abrupt4H−SiC(0001)∕SiO2interface model: Classical molecular dynamics simulations and density functional calculations

2007 ◽  
Vol 76 (7) ◽  
Author(s):  
Fabien Devynck ◽  
Feliciano Giustino ◽  
Peter Broqvist ◽  
Alfredo Pasquarello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Classical Molecular Dynamics ◽  
Structural And Electronic Properties ◽  
Dynamics Simulations

Investigation of structural and electronic properties of β- HgS: Molecular dynamics simulations

2018 ◽  
Vol 56 (3) ◽  
pp. 783-792 ◽  
Author(s):  
Cihan Kürkçü ◽  
Selgin AL ◽  
Ziya Merdan ◽  
Çağatay Yamçiçier ◽  
Hülya Öztürk
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electronic Properties ◽  
Structural And Electronic Properties ◽  
Dynamics Simulations

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations

2016 ◽  
Vol 18 (3) ◽  
pp. 2164-2174 ◽  
Author(s):  
Davide Presti ◽  
Alfonso Pedone ◽  
Giordano Mancini ◽  
Celia Duce ◽  
Maria Rosaria Tiné ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Molecules ◽  
Functional Theory ◽  
Structure And Dynamics ◽  
Classical Molecular Dynamics ◽  
Dynamical Features ◽  
Dynamics Simulations

Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension.

Hydrogen doping in wide-bandgap amorphous In–Ga–O semiconductors

2020 ◽  
Vol 8 (43) ◽  
pp. 15436-15449
Author(s):  
Julia E. Medvedeva ◽  
Bishal Bhattarai
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Structural Transformations ◽  
Wide Bandgap ◽  
Computationally Intensive ◽  
Dynamics Simulations

Microscopic mechanisms of the formation of H defects and their role in passivation of under-coordinated atoms, short- and long-range structural transformations, and the resulting electronic properties of amorphous In–Ga–O with In : Ga = 6 : 4 are investigated using computationally-intensive ab initio molecular dynamics simulations and accurate density-functional calculations.

Sign in / Sign up

Export Citation Format

Share Document