[Wien] character of the state in band structure

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Thu Dec 30 15:39:02 CET 2004


>        I have very simple question regarding
> ``band-character plotting``
> Which as it say in the user guide “energy is drawn by
> a circle whose   radius is proportional to the
> specified character of that state” 
>     I am not able to understand (Pl forgive my limited
> experience  with band structure) This phrase specially
> “character of the state”.
>  So my two questions are
>   1-Is it the projection of the state? 

The band character is the degree of s-, p-, d- or f-character of a 
particular state, hence the projection, indeed. If you use band-
character plotting for s-character, then the more s-character a state 
has, the larger the circles drawn in the spagetti plot will be. If a 
state has only s-character, you will see the circle only in the s-
character plot. If it has mixed s-d character, then the two plots for 
s-character and d-character will show circles, etc.

>   2-Are there is any relation between peaks in DOS 
> for a given state and those character for that state in 
>    band structure.

Yes, the relation is analogous to the one between the full spaghetti 
plot and the full DOS, as shown on fig. B-5 of my DFT/LAPW textbook ( 
http://www.wien2k.at/reg_user/textbooks/ ). Replace the picture to the 
left by e.g. the d-character plot, and the picture to the right by the 
partial d-DOS, and you will see a lot of circles in the spaghetti for 
those energies where the d-DOS is non-zero.

Stefaan




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