Band structure

Band diagrams are useful analysis tools. Read Calculation of electronic band structures tutorial and try to understand what it does.

As a next step, calculate the bandstructure of FCC silver. Here we should be careful with the choice of exchange-correlation functional to get a good description of the d-band, which is generally poorly described within LDA. (Why do you think that is?). Modify the script bandstructure.py so that it will work for Ag instead of Si.

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The bandstructure is plotted in the end of the script. Where is the d-band located? Experimentally it’s found to be approximately 4 eV below the Fermi- level. Now modify the script so the bandstructure is calculated with the GLLBSC functional. Is the energy position of the d-band improved?