[Wien] phohtoemission

[R.K.Thapa]

Dear Dr. Lukasz,
I understand your explanations. However, I had been doing photoemission 
calculations and have used the free electron model to derive the initial 
and the final state electron states. Your answer to my querries :

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Simple solution is to give some weight to the calculated initial and final
states and do three-step model thing.
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With the DFT formalism in WIEN2k code, can you please pin point from 
where I can select/get the initial and final state wavefunctions, say 
for a system like W(100) or Al(100). I can use these wavefunctions for 
evaluating the matrix element for photoemission calculations.My problem 
is the WAVEFUNCTIONS or ORBITALS for a particular symmetry .
Thanks,
R.K.Thapa
=======================
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============================

Lukasz Plucinski wrote:

>Dear R.K. Thapa,
>
>I am sorry I cannot give you detailed answer, I unfortunately I am very
>busy recently. Some comments below.
>
>  
>
>>(1) I am interested on calculations when electrons are excited from the
>>initial (valence) to final states (in the vacuum).
>>(2) What will be the  initial (final) state wavefunctions  from the
>>wien2k code?
>>    
>>
>
>You should use valence bands below the Fermi edge as initial states.
>Within so-called three-step model some calculations of photocurrent are
>possible. You could use either free-electron or calculated final states.
>This is, however, only approximation.
>
>  
>
>>(3) The type of vector potenial (or electric field for excitation)?
>>(Is this answerable by wien2k code?)
>>    
>>
>
>I am not familiar with latest developments of the Wien2k team, but I don't
>think Wien2k can do this. And I don't think any of popular DFT codes will
>do this.
>
>Simple solution is to give some weight to the calculated initial and final
>states and do three-step model thing.
>
>I guess people who do this use some fast empirical tight binding programs
>to calculate band dispersions. Then they do one-step photoemission
>calculations. But I am sure there are many ways. It is easy to find
>publications in popular journals (PRB etc.).
>
>Regards,
>
>Lukasz
>
>
>  
>

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