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Pressure-induced amorphisation and a new high density amorphous metallic phase in matrix-free Ge nanoparticles: simulation data
| Title: | Pressure-induced amorphisation and a new high density amorphous metallic phase in matrix-free Ge nanoparticles: simulation data |
| Authors: | Corsini, N |
| Item 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). 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). |
| Issue Date: | 14-Oct-2015 |
| Citation: | https://dx.doi.org/10.1021/acs.nanolett.5b02627 |
| URI: | http://hdl.handle.net/10044/1/28485 |
| DOI: | https://dx.doi.org/10.5281/zenodo.32081 |
| Copyright Statement: | http://opendefinition.org/licenses/cc-zero/ |
| Sponsor/Funder: | Engineering & Physical Science Research Council (EPSRC) |
| Funder's Grant Number: | EP/G060738/1 |
| Keywords: | Amorphisation Ge nanoparticles |
| Appears in Collections: | Faculty of Natural Sciences - Research Data |