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exercises:2018_ethz_mmm:bands_i_2018 [2018/04/25 09:53]
dpasserone
exercises:2018_ethz_mmm:bands_i_2018 [2018/04/26 10:14] (current)
dpasserone
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 of HfO2 to form silicates played a key role in the industrial transition. of HfO2 to form silicates played a key role in the industrial transition.
  
 +<note importat>​ 
 +please download 
 + ​**hfo2.py,​ PhysRevB...pdf,​ bands_si.py,​ bands_cu.py** from [[https://​polybox.ethz.ch/​index.php/​s/​CH5VdcI40YdELez|this link]]  
 +</​note>​
  
 ====Task1==== ====Task1====
Line 27: Line 30:
  
 (replace "​..."​) (replace "​..."​)
 +
 +**(comment the line "​hfo2.write("​hfo2.png"​)"​)**
  
 Execution of the python script ​ Execution of the python script ​
Line 34: Line 39:
  
 will open the ASE visualizer showing you the structure, will open the ASE visualizer showing you the structure,
-will produce the file hfo2.xyz, hfo2.png ​+will produce the file hfo2.xyz, ​(hfo2.png
 </​note>​ </​note>​
  
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 </​note>​ </​note>​
 </​note>​ </​note>​
 +<note important>​obtain teh HfO2 structure from [[https://​materialsproject.org/​]]</​note>​
  
 ====Task 3==== ====Task 3====
Line 83: Line 89:
 <note tip> <note tip>
 Have a look at the scripts included in the exercise directory Have a look at the scripts included in the exercise directory
 +
 </​note>​ </​note>​
 +<note warning>​How does the Fermi energy that you computed for Cu compares with the one plotted in the bands?</​note>​
 </​note>​ </​note>​
exercises/2018_ethz_mmm/bands_i_2018.1524649990.txt.gz · Last modified: 2018/04/25 09:53 by dpasserone