exercises:2017_uzh_cmest:defects_in_silicon
Differences
This shows you the differences between two versions of the page.
Next revision | Previous revisionNext revisionBoth sides next revision | ||
exercises:2017_uzh_cmest:defects_in_silicon [2017/10/31 18:19] – created tmueller | exercises:2017_uzh_cmest:defects_in_silicon [2017/10/31 18:20] – tmueller | ||
---|---|---|---|
Line 55: | Line 55: | ||
</ | </ | ||
- | 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 67: | Line 67: | ||
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, 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? | ||
- | <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 density of states and Band structure for WO$_3$]] between $\Gamma$, $X$, $K$, $\Gamma$ and compare them. | Finally, calculate the band structure for the silicon8 geometries (with and without vacancy) as shown in the exercise [[PDOS|Projected density of states and Band structure for WO$_3$]] between $\Gamma$, $X$, $K$, $\Gamma$ and compare them. |
exercises/2017_uzh_cmest/defects_in_silicon.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1