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exercises:2017_uzh_cmest:defects_in_silicon [2017/10/31 18:20] – tmuellerexercises: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> <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>
  
-Finally, calculate the band structure for the silicon8 geometries (with and without vacancy) as shown in the exercise [[PDOS|Projected density of states and Band structure for WO$_3$]] between $\Gamma$, $X$, $K$, $\Gamma$ and compare them.+====== Observing changes in the density of states ======
  
-<note tip>You can use [[http://tools.materialscloud.org/seekpath/|SeeK-Path]] with the following XYZ file again to obtain a CP2K input file skeleton with the required path:+Finally we are going to look at the change of the density of states due to the vacancy:
  
-<code xyz silicon.xyz> +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? 
-8 + 
-Bulk Silicon +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?
-Si    0              0              0 +
-Si    0              2.7153487500   2.7153487500 +
-Si    2.7153487500   2.7153487500   0 +
-Si    2.7153487500   0              2.7153487500 +
-Si    4.07302312500  1.35767437500  4.07302312500 +
-Si    1.35767437500  1.35767437500  1.35767437500 +
-Si    1.35767437500  4.07302312500  4.07302312500 +
-Si    4.07302312500  4.07302312500  1.35767437500 +
-</code> +
-</note>+
exercises/2017_uzh_cmest/defects_in_silicon.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1