exercises:2017_uzh_cmest:defects_in_silicon
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| exercises:2017_uzh_cmest:defects_in_silicon [2017/10/31 18:20] – tmueller | exercises:2017_uzh_cmest:defects_in_silicon [2017/10/31 18:20] – tmueller | ||
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| - | 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 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.</ | ||
exercises/2017_uzh_cmest/defects_in_silicon.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1