exercises:2018_uzh_cmest:defects_in_silicon
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exercises:2018_uzh_cmest:defects_in_silicon [2018/09/17 12:52] – external edit 127.0.0.1 | exercises:2018_uzh_cmest:defects_in_silicon [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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- | For both geometries create a vacancy by removing one Silicon atom, 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 atom, re-calculate the total energy and compare it to the total energy of the intact bulk Silicon minus the single atom energy |
<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 converge.</ | <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 converge.</ | ||
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Finally we are going to look at the change of the density of states due to the vacancy: | Finally we are going to look at the change of the density of states due to the vacancy: | ||
- | Alter the input files for the small geometry (the '' | + | Alter the input files for the small geometry (the '' |
+ | '' | ||
Now do a geometry optimization on the '' | Now do a geometry optimization on the '' | ||
+ | |||
+ | Your last task is to compare the total energy of the geometry optimized (with the vacancy) '' |
exercises/2018_uzh_cmest/defects_in_silicon.1537188763.txt.gz · Last modified: 2020/08/21 10:14 (external edit)