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 so that it will work for Ag instead of Si.


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?