Pressure-induced amorphisation and a new high density amorphous metallic phase in matrix-free Ge nanoparticles: simulation data
Author(s)
Corsini, N
Type
Dataset
Abstract
The folder contains:
-Pseudopotential files for Ge and H in the .recpot format used in all calculations.
-Input and output files for constant enthalpy geometry relaxations of hydrogenated Ge nanocrystals using the electronic enthalpy method within ONETEP (version 3.3).
-Input and output files for the DFPT calculations performed with CASTEP (version 6.01).
-Pseudopotential files for Ge and H in the .recpot format used in all calculations.
-Input and output files for constant enthalpy geometry relaxations of hydrogenated Ge nanocrystals using the electronic enthalpy method within ONETEP (version 3.3).
-Input and output files for the DFPT calculations performed with CASTEP (version 6.01).
Date Issued
2015-10-14
Citation
2015
Copyright Statement
http://opendefinition.org/licenses/cc-zero/
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Grant Number
EP/G060738/1
Is Referenced By
Subjects
Amorphisation
Ge nanoparticles