I am new to quantum expresso. I have made a calculation and have made the following observation
(i) The energy level that the software marks as Fermi energy has no band gaps and have overlapping bands as in a conduction band.
(ii) There are two energy levels which are separated, namely at -4 eV and -8 eV.
(iii) The difference in energy levels at -8 eV matches those with the experimental data.
Question is can forbidden band formed at -8 eV be considered band-gap? Even when it is far removed from Fermi energy level? What is the justification of ignoring the -4eV forbidden gap?
- Badges
- Science topic
- Similar topics
- Mathematical Sciences
- Graphs
More Arun Palakkandy's questions See All
Similar questions and discussions