Title (en)
Thermal MD trajectories for group V dopant interstitials in Si
Language
Not applicable
Description (en)
Density functional theory elevated temperature molecular dynamics .xyz trajectory files modeled at the DFT/PBE level of theory with the GPAW code. Includes As and P dopants.
Keywords (en)
density functional theory, first principles modeling, materials science, silicon, dopants
Author of the digital object
Toma Susi  (University of Vienna)
Format
application/zip
Size
4.0 MB
Installation Guide (en)
Uncompress the zip file to access several .xyz trajectory files.
Requirements for the Use of the Object (en)
Any molecular dynamics visualization package can be used to visualize the trajectories, for example ASE ({link}https://wiki.fysik.dtu.dk/ase/ase/visualize/visualize.html{/link}).
Licence Selected
CC BY 4.0 International
ÖFOS 2012
Materials physics
ÖFOS 2012
Radiation physics
ÖFOS 2012
Electron microscopy
ÖFOS 2012
Condensed matter
Organization Association
Faculty of Physics > Physics of Nanostructured Materials
Details about the source
Details about the Source (en)
Density functional theory simulation code GPAW ({link}https://wiki.fysik.dtu.dk/gpaw{/link}), version 20.1.