I have some specific questions regarding the interpretation of DOS plots from DFT softwares (e.g. VASP).
1. What does it mean when the peaks broadened after material alterations (e.g. addition of adsorbate)?
2. What does it mean when the peaks become lower in height after material alteration?
3. What does it mean if the peaks shifted energy (e.g. from being 0.1eV below Fermi Energy to 0.9 eV below Fermi Energy) after material alteration?
4. What is the significance if the peak is near or far from the Fermi energy?
5. What is the significance if the Dirac point and Fermi Energy is coinciding?
6. Can we know from the DOS graphs itself if the binding is covalent or ionic?
7, Can we identify from the DOS graphs if a certain PDOS (e.g. s-orbital) is attributed to bonding or antibonding states?
Thank you very much. I have some ideas from reading papers but I am not sure if they are right so I like to ask here.
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