exercises:2017_uzh_cmest:defects_in_silicon
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exercises:2017_uzh_cmest:defects_in_silicon [2017/11/01 15:58] – tmueller | exercises:2017_uzh_cmest:defects_in_silicon [2017/11/01 15:59] – [Observing the band gap shift] tmueller | ||
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<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.</ | ||
- | ====== Observing the band gap shift ====== | + | ====== Observing |
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: | ||
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First the inputs file for the small geometry (the '' | First the inputs file for the small geometry (the '' | ||
- | Now do a geometry optimization on the '' | + | Now do a geometry optimization on the '' |
exercises/2017_uzh_cmest/defects_in_silicon.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1