| dc.contributor |
EPSRC - Engineering and Physical Sciences Research Council |
|
| dc.contributor |
The Royal Society |
|
| dc.contributor |
Martinez-Canales, Miguel |
|
| dc.creator |
Pickard, Chris J. |
|
| dc.creator |
Martinez-Canales, Miguel |
|
| dc.date |
2018-01-16T14:27:30Z |
|
| dc.date |
2018-01-31T05:15:28Z |
|
| dc.date.accessioned |
2023-02-17T20:54:36Z |
|
| dc.date.available |
2023-02-17T20:54:36Z |
|
| dc.identifier |
Pickard, Chris J.; Martinez-Canales, Miguel. (2018). Raw DFT data for "Post-aragonite phases of CaCO3 at lower mantle pressures", [dataset]. https://doi.org/10.7488/ds/2289. |
|
| dc.identifier |
https://hdl.handle.net/10283/3001 |
|
| dc.identifier |
https://doi.org/10.7488/ds/2289 |
|
| dc.identifier.uri |
http://localhost:8080/xmlui/handle/CUHPOERS/244256 |
|
| dc.description |
This dataset contains DFT enthalpies and phonon spectra, computed with PBEsol, that together produce the theoretical static, and P-T quasiharmonic phase diagrams seen in the paper "Post-aragonite phases of CaCO3 at lower mantle pressures". |
|
| dc.format |
application/zip |
|
| dc.format |
application/zip |
|
| dc.format |
application/zip |
|
| dc.format |
text/plain |
|
| dc.language |
eng |
|
| dc.rights |
Creative Commons Attribution 4.0 International Public License |
|
| dc.subject |
Density Functional Theory |
|
| dc.subject |
Phase transitions |
|
| dc.subject |
Lattice dynamics |
|
| dc.subject |
Physical Sciences::Solid state Physics |
|
| dc.title |
Raw DFT data for "Post-aragonite phases of CaCO3 at lower mantle pressures" |
|
| dc.type |
dataset |
|