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exercises:2018_ethz_mmm:bands_i_2018 [2018/04/25 09:48]
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====
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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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 usually the coordinates are provided in crystal coordinates so usually the coordinates are provided in crystal coordinates so
-if a1=(a1x,​a1y,​a1z),​a2=(a2x,​a2y,​a2z),​a3=(a3x,​a3y,​a3z) are the three basis vectors of the crystalin ​cartesian coordinates +if a1=(a1x,​a1y,​a1z),​a2=(a2x,​a2y,​a2z),​a3=(a3x,​a3y,​a3z) are the three basis vectors of the crystal in cartesian coordinates 
-and (x1,​y1,​z1) ​will be the crystal coordinates of atom 1, the cartessian ​coordinates of atom 1 will be:+and (x1,​y1,​z1) ​ the crystal coordinates of atom 1, the cartesian ​coordinates of atom 1 will be:
 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====
 Check the lecture notes for the free electron model and: Check the lecture notes for the free electron model and:
-<​note ​warning>Compute the Fermi energy (in eV) and the Fermi wavevector (in cm-1) for Cu,Au,Ag </​note>​+<​note ​important>Compute the Fermi energy (in eV) and the Fermi wavevector (in cm-1) for Cu,Au,Ag </​note>​
  
  
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 [[https://​wiki.fysik.dtu.dk/​ase/​ase/​dft/​kpoints.html]] [[https://​wiki.fysik.dtu.dk/​ase/​ase/​dft/​kpoints.html]]
  
-<​note ​warning>+<​note ​important>
 Compute the free electron bandstructure of Si and Cu Compute the free electron bandstructure of Si and Cu
-(Have a look at the scripts included in the exercise directory) 
- 
 Write the CARTESIAN COORDINATES of the Gamma, X, W points of FCC Write the CARTESIAN COORDINATES of the Gamma, X, W points of FCC
 +<note tip>
 +Have a look at the scripts included in the exercise directory
 +
 +</​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_2018.1524649698.txt.gz · Last modified: 2018/04/25 09:48 by dpasserone