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exercises:2018_uzh_cmest:defects_in_silicon

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exercises:2018_uzh_cmest:defects_in_silicon [2018/10/30 09:45] abussy [Observing changes in the density of states] |
exercises:2018_uzh_cmest:defects_in_silicon [2018/10/30 13:11] abussy [Observing changes in the density of states] |
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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 ''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? | + | 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 ? Can you explain why the |

+ | ``vacancy`` calculation is harder to converge ? | ||

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? | 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? | ||

Your last task is to compare the total energy of the geometry optimized (with the vacancy) ''silicon8'' structure to that of the standard one minus the energy of a single atom. That is, compute the vacancy formation energy with the relaxed structure and compare it to the one obtained previously. Which of those is the best representation of reality and why ? | Your last task is to compare the total energy of the geometry optimized (with the vacancy) ''silicon8'' structure to that of the standard one minus the energy of a single atom. That is, compute the vacancy formation energy with the relaxed structure and compare it to the one obtained previously. Which of those is the best representation of reality and why ? |

exercises/2018_uzh_cmest/defects_in_silicon.txt · Last modified: 2018/10/30 13:13 by abussy

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