[Wien] Orbital angular momentum at Fermi surface

[fecher]

Dear Peter and Matsui,
I agree with Peter that it should be possible to find somewhere in the angular 
resolved spektrum the pz (or pxy) alone, I just  wanted to point that things 
seen by photoemission may be very different from the pure band structure, as 
you need to look at three things: initial state, final state, and the dipole 
operator connecting them.

Depending on the surface (Cu(111), Cu(100), or Cu(110)) and photon energy you 
may see also surface states with sp character in your 2D intensity 
distribution, that will be most probably not included in the Fermi-surface 
calculated from Wien2k.

I like to point on two papers about angular resolved photoemission that are 
probably helpfull and contain a lot of references for further reading:
J. Braun. Rep. Prog Phys. 59 (1996) 1267
J. Braun, M. Donath; J. Phys. Condens Matter 16 (2004) S2539.
There are examples for Cu included.

I can try to simmulate the emission pattern (with some more information about 
the experiment) so to compare it to the Fermi surface from Wien2k. I am using 
a slightly modified code of Juergen Braun, and you may also ask him directly 
(jbraun at uni-muenster.de), for sure he will give you help.

Please contact me directly (fecher at uni-mainz.de) in case you like to have more 
information about angular resolved photoemission, so that we don't go too far 
off Wien2k topics.

Ciao Gerhard

Am Donnerstag, 27. Januar 2005 11:11 schrieb matui at ms.naist.jp:
> Dear Dr. Blaha and Dr. Gerhard,
>
> Thank you for your help and comments.
>
> Changing ISPLIT from 2 to 8 is exactly what I needed.
> Now I calculated binding energy and orbital composition for each band at
> 40*40*40 k points. It is a splendid code!
>
> Yes, I have measured whole BZ by "two-dimensional" photoelectron
> spectroscopy. Considering the transition matrix elements (I used linearly
> polarized synchrotron radiation), I have plotted the density of px, py, pz
> at Fermi surface.
>
> Similar things can applied to d bands.
> However, several bands exist at iso-energy cut of valence band and that
> made interpretation of the experimental data complicated.
> Output from WEIN2k seems to be quite powerful.
>
> Thank you indeed.
>
> Best regards,
> Fumihiko Matsui
>
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