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exercises:2018_ethz_mmm:bands_i_2018

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exercises:2018_ethz_mmm:bands_i_2018 [2018/04/25 09:52] – dpasseroneexercises:2018_ethz_mmm:bands_i_2018 [2018/04/26 10:14] – 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====
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 (replace "...") (replace "...")
 +
 +**(comment the line "hfo2.write("hfo2.png")")**
  
 Execution of the python script  Execution of the python script 
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 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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 ====Task2==== ====Task2====
 Have a look at the atomic coordinates, for example in the file hfo2.xyz (where you also find the cell vectors in cartesian coordinates) and  Have a look at the atomic coordinates, for example in the file hfo2.xyz (where you also find the cell vectors in cartesian coordinates) and 
 +<note important>
 try to reproduce them (just the 4 Hf atoms), starting from the try to reproduce them (just the 4 Hf atoms), starting from the
 coordinates that you find in the article and applying the symmetry operations of the space group: coordinates that you find in the article and applying the symmetry operations of the space group:
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 x1*a1 + x2*a2 + x3*a3 x1*a1 + x2*a2 + x3*a3
 </note> </note>
 +</note> 
 +<note important>obtain teh HfO2 structure from [[https://materialsproject.org/]]</note>
  
 ====Task 3==== ====Task 3====
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 <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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1