Tutorials
How to calculate the Electric Spontaneous Polarization in BaTiO3
1- Definition of Electric Polarization: There exists a Electric Polarization when the centers of the positive and negative charges in the crystal …
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Tutorials
Guide on how to calculate the Elnes Spectroscopy of Li2CO3 structure
To download the guide click on the following link: https://github.com/quentinstoyel/wien2k-elnes-guide
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Wien2k
Optical and Spectroscopic Calculations
To download the calculation click on the link below: http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Laskowski_optic-xas.pdf
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Wien2k
Core loss spectra (EELS, XAS)
To download the lecture click on the link below: http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/XAS_EELS.pdf�…
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Wien2k
Core-Level spectroscopy: Experiments and first-principles calculations
To download the lecture click on the link below: http://susi.theochem.tuwien.ac.at/events/ws2015/Core-spec-Yamamoto-short.pdf
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Wien2k
Core level spectroscopy: XPS, XAS, EELS, XES (XSPEC, TELNES)
To download the lecture click on the following link http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Blaha_xas_e…
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Wien mailing list
About core-hole calculations for XSPEC or TELNES (P. Blaha)
1) You need to make a sizable supercell !!! Maybe start with 16 atoms/cell, but 64 or more are even better. It is WRONG to make a core-hole calcul…
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Tutorials
Calculating Mg K-XANES in MgO
To learn about the XANES spectroscopy check the following link http://ssrl.slac.stanford.edu/conferences/workshops/srxas2011/presentations/sarangi…
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mBJ Calculation
Calculating the band gap using tb-mbj and the full hybrid method YS-PBE0
We will take the example of MgO Reference http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-mBJ-hybrid-DFT.pdf -----------…
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Tutorials
Practicing the supercell tool
Exercise 4: Creation of supercells Reference http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-Basic-exercises.pdf The…
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Hello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences.
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