I am doing Quantum Espresso calculations for TiO2. I notice most of the previous research gives the HOMO-LUMO values around 0 eV (LUMO-positive, HOMO-negative) or both negative. But when I calculated the values, I got both positive (LUMO = 11.6603 eV, HOMO = 8.4680 eV) with fermi level = 9.2432 eV. Am I doing something wrong here? More importantly, how do I correct this? Following the input file. If anyone can assist, I would be grateful.
Jürgen Weippert
Binding energies in experimental works, e.g. in photoelectron spectroscopy, are usually given with respect to the Fermi energy. So, in order to become comparable to these, subtract the Fermi level value from your HOMO and LUMO values.
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