# Open SourceMolecular Dynamics

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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 16:00]tmueller [Observing changes in the density of states] Both sides previous revision Previous revision 2017/11/01 16:00 tmueller [Observing changes in the density of states] 2017/11/01 15:59 tmueller [Observing the band gap shift] 2017/11/01 15:58 tmueller 2017/10/31 18:20 tmueller 2017/10/31 18:20 tmueller 2017/10/31 18:19 tmueller 2017/10/31 18:19 tmueller created Next revision Previous revision 2017/11/01 16:00 tmueller [Observing changes in the density of states] 2017/11/01 15:59 tmueller [Observing the band gap shift] 2017/11/01 15:58 tmueller 2017/10/31 18:20 tmueller 2017/10/31 18:20 tmueller 2017/10/31 18:19 tmueller 2017/10/31 18:19 tmueller created Line 69: Line 69: 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.​ - ====== Observing the band gap shift ====== + ====== Observing ​changes in the density of states ​====== 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: - First the inputs file for the small geometry (the ''​silicon8''​) with and without the vacancy to print out the projected density of states as shown in [[PDOS|a previous exercise]] and plot the total density of states. What do you observe when looking at the band gap? + Alter the input files for the small geometry (the ''​silicon8''​) with and without the vacancy to print out the projected density of states as shown in [[PDOS|a previous exercise]] and plot the total density of states ​for both cases. What do you observe when comparing ​the band gap of the two geometries? - Now do a geometry optimization on the ''​silicon8''​ structure with the vacancy and plot the total density of states on that relaxed structure again. Compare again to the total density of states for the unaltered structure. + Now do a geometry optimization on the ''​silicon8''​ structure with the vacancy and plot the total density of states on that relaxed structure again. Compare again to the total density of states for the unaltered structure, what do you see?