exercises:2018_ethz_mmm:bands_i_2018
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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 10:13] – 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 | ||
+ | | ||
+ | </ | ||
====Task1==== | ====Task1==== | ||
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(replace " | (replace " | ||
+ | |||
+ | (comment the line " | ||
Execution of the python script | Execution of the python script | ||
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====Task2==== | ====Task2==== | ||
Have a look at the atomic coordinates, | Have a look at the atomic coordinates, | ||
+ | <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, | + | if a1=(a1x, |
- | and (x1, | + | and (x1, |
x1*a1 + x2*a2 + x3*a3 | x1*a1 + x2*a2 + x3*a3 | ||
</ | </ | ||
+ | </ | ||
+ | <note important> | ||
====Task 3==== | ====Task 3==== | ||
Check the lecture notes for the free electron model and: | Check the lecture notes for the free electron model and: | ||
- | < | + | < |
Line 78: | Line 84: | ||
[[https:// | [[https:// | ||
- | < | + | < |
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 warning> | ||
</ | </ |
exercises/2018_ethz_mmm/bands_i_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1