What do people mean by $p$-like or $s$-like band structures? I know that d- or f-type electrons are typically more localized, while p and s-type electrons are typically more delocalized, but how would I be able to tell s and p-like bands (or d from f-like states) apart? Or does this question not make sense since the states all mix anyway in a metal or semiconductor?
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$\begingroup$ Even if you initially used only plane waves, i.e. no meaningful notion of those types, to form your electron bands, it is possible to somewhat map the tediously computed wavefunctions onto the LCAO bases and thereby figure out which LCAO states make up the most of those electron bands. A good textbook should cover this topic, but it would be a little throwaway paragraph. $\endgroup$– naturallyInconsistentCommented Oct 20, 2023 at 5:11
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The $(s,p,d,f)$-like character of a band can be obtained by projecting the states of the band on localized atomic-like orbitals of $0,1,2,3$ angular momentum. It allows us to identify which atomic states are more involved in the electronic band at each energy of interest.
answered Oct 20, 2023 at 8:15
GiorgioP-DoomsdayClockIsAt-90GiorgioP-DoomsdayClockIsAt-90
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