exercises:2017_uzh_cmest:defects_in_silicon
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exercises:2017_uzh_cmest:defects_in_silicon [2017/10/31 18:19] – created tmueller | exercises:2017_uzh_cmest:defects_in_silicon [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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- | Create a second input file '' | + | Create a second input file '' |
Run the calculation for both geometries and compare the single atom energy for both of them to make sure you got it right. | Run the calculation for both geometries and compare the single atom energy for both of them to make sure you got it right. | ||
Line 65: | Line 65: | ||
</ | </ | ||
- | For both geometries create a vacancy by removing one Silicon, re-calculate the total energy and compare it to the total energy of the intact bulk Silicon minus the single atom energy. What do you observe? Why? | + | For both geometries create a vacancy by removing one Silicon |
- | <note tip>You may have to employ some of the techniques mentioned in [[PDOS|Projected density of states and Band structure for WO$_3$]] to make the calculations | + | <note tip>You may have to employ some of the techniques mentioned in [[PDOS|Projected density of states and Band structure for WO$_3$]] to make the calculations |
- | Finally, calculate the band structure for the silicon8 geometries (with and without vacancy) as shown in the exercise [[PDOS|Projected | + | ====== Observing changes |
- | <note tip>You can use [[http:// | + | Finally we are going to look at the change of the density of states due to the vacancy: |
- | <code xyz silicon.xyz> | + | Alter the input files for the small geometry (the '' |
- | 8 | + | |
- | Bulk Silicon | + | Now do a geometry optimization on the '' |
- | Si 0 0 0 | + | |
- | Si 0 2.7153487500 | + | |
- | Si 2.7153487500 | + | |
- | Si 2.7153487500 | + | |
- | Si 4.07302312500 | + | |
- | Si 1.35767437500 | + | |
- | Si 1.35767437500 | + | |
- | Si 4.07302312500 | + | |
- | </ | + | |
- | </ | + |
exercises/2017_uzh_cmest/defects_in_silicon.1509473948.txt.gz · Last modified: 2020/08/21 10:15 (external edit)