Hello ALL, I would like to calculate Electron Affinity in zirconia. The simplest idea is to put additional electron in the cell and calculate total energy difference.This, however, will not work as calculated bands energies and fermi level are not connected to vacuum level. So, the energy of the first conductive band, which is a good estimation of the electron affinity, is meaningless by itself.
My question is, what is the established approach for the calculations of electron affinity for the plane wave band dft calculations? Best Regards, Alexander Shaposhnikov
