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--- exercises:2017_ethz_mmm:bands_1 [2017/05/10 10:48] – dpasserone
+++ exercises:2017_ethz_mmm:bands_1 [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+======Crystallographic point groups, free electron model======
 Starting from 2006 Hafnium silicates replaced SiON as gate oxide
 in MOSFETS. The high dielectric constant of HfO2 and the ability
 of HfO2 to form silicates played a key role in the industrial transition.
+<note important>
+connect to hypatia:
+<code>
+ssh -X EMPA-USER@jump1.empa.ch
+ssh -X hypatia
+</code>
+<code>
+module load povray
+module load python/2.7.12
+</code>
+go in the directory where you want to put the exercise and do:
+<code>
+cp /home/cpi/exercise_10.tar ./
+tar -xvf exercise_10.tar
+cd exercise_10
+</code>
+</note>
+====Task1====
 <note warning>Follow the instructions contained in the ASE webpage dedicated to spacegroups
@@ Line 11: / Line 37: @@
 [[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.233106]]
-all data necessary co construct the monoclinic phase of HfO2
+all data necessary to construct the monoclinic phase of HfO2
 </note>
@@ Line 18: / Line 44: @@
 modify the python script hfo2.py according to your needs.
-Execution of the python script will open ASE visualizer showing you the structure,
+(replace "...")
+Execution of the python script
+<code>
+python hfo2.py
+</code>
+will open the ASE visualizer showing you the structure,
 will produce the file hfo2.xyz, hfo2.png and hfo2.pov
 to create a "nice" image of the primitive cell you can render the output file hfo2.pov with the command
+<code>
 povray +W320 +H320 -I./hfo2.pov -Ohfo2 +P +X +A +FJ +C
+</code>
 or executing the script
-./povray.sc (that will take care of removing files hfo2.jpg and hfo2.inc)
+<code>
+./povray.sc
+</code>
+(that will take care of removing files hfo2.jpg and hfo2.inc)
 </note>
 <note warning>
 -how many atoms are contained in the unit cell?
+-compute the volume of the unit cell
 </note>
-Have a look at the atomic coordinates, for example in the file hfo2.xyz (where you also find teh cell vectors in cartesian coordinates) and
+====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
 <note warning>
 try to reproduce them (just the 4 Hf atoms), starting from the
@@ Line 55: / Line 96: @@
 </note>
+====Task 3====
 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>
+====Task 4====
 Have  a look at this ASE page to compute bandstructures and the symmetry points of the Brillouin zone of a crystal:
@@ Line 64: / Line 110: @@
 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
 </note>