# Open SourceMolecular Dynamics

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exercises:2018_uzh_cmest:defects_in_silicon

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 exercises:2018_uzh_cmest:defects_in_silicon [2018/09/17 12:52]127.0.0.1 external edit exercises:2018_uzh_cmest:defects_in_silicon [2018/10/30 09:24]abussy [Analyzing defects in bulk silicon] 2018/10/30 13:13 abussy [Observing changes in the density of states] 2018/10/30 13:11 abussy [Observing changes in the density of states] 2018/10/30 09:45 abussy [Observing changes in the density of states] 2018/10/30 09:24 abussy [Analyzing defects in bulk silicon] 2018/09/17 12:52 external edit 2018/10/30 13:13 abussy [Observing changes in the density of states] 2018/10/30 13:11 abussy [Observing changes in the density of states] 2018/10/30 09:45 abussy [Observing changes in the density of states] 2018/10/30 09:24 abussy [Analyzing defects in bulk silicon] 2018/09/17 12:52 external edit Next revision Both sides next revision Line 65: Line 65: ​ - 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 ​(= vacancy formation energy). What do you observe? Why? 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.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/2018_uzh_cmest/defects_in_silicon.txt ยท Last modified: 2018/10/30 13:13 by abussy