Difference between revisions of "Silicon Bulk Slab Comparison"
From William Parker Wiki
(→Phonon Bands and VDOS: Added 8-atom supercell bulk PBEsol figure) |
|||
| Line 26: | Line 26: | ||
! GGA-PBEsol | ! GGA-PBEsol | ||
| | | | ||
| − | |[[File:Si. | + | |[[File:Si.I41_amd_8-atom.PBEsol.freq.vdos.png]] |
| | | | ||
|[[File:Si.I41_amd-1ML.PBEsol.freq.vdos.png]] | |[[File:Si.I41_amd-1ML.PBEsol.freq.vdos.png]] | ||
|- | |- | ||
|} | |} | ||
Revision as of 10:47, 22 May 2021
Phonon Bands and VDOS
| Bulk | Slab (1 ML) | |||
|---|---|---|---|---|
| Diamond | Beta-tin | Diamond | Beta-tin | |
| LDA-PZ | ||||
| GGA-PBE | 
|
| ||
| GGA-PBEsol | 
|
| ||
