I have plotted the density of states (DOS) for my System with Hydrogen-rich and hydrogen lean 
. When the system is Hydrogen lean, the valence band maximum (HOMO) shifted towards Fermi level and bandgap of the system decreased.
How I can explain this DOS in terms of pi, pi*, sigma, sp3, sp2, localization, and delocalization of charge?
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2 Answers
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As noted by @Camps, you can gain a lot of information from a projected density of states by looking at the contribution of a given orbital. However, it won't directly tell you a lot of information about "bonding character," as you mention in your follow-up comment.
If you are specifically interested in "bonding character" when using a plane-wave DFT code, you're going to need to carry out a population analysis dedicated to such a task. Arguably, your best bet would be to carry out a Crystal Orbital Hamilton Population (COHP) analysis using LOBSTER. Another option that can provide similar orbital-based information is a periodic Natural Bonding Orbital (NBO) analysis, as implemented in this code. There is also the Solid State Adaptive Natural Density Partitioning (SSAdNDP) method, as implemented here.
answered Feb 3, 2021 at 6:08
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$\begingroup$ You got my point. I have LOBSTER data (ICOOP, ICOHP, Mullikan's Population analysis, etc) but I do not understand how to correlate there analysis with density of states. $\endgroup$– asthaFeb 3, 2021 at 8:30
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In order to do that, you need to use the Partial Density of States (PDOS) were you can have the contribution of each atom/orbital to the DOS.
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1$\begingroup$ Yes, I have that. From DFT point of view, we can say about orbital contribution. But I need to understand in terms of bonding character. $\endgroup$– asthaFeb 3, 2021 at 2:38