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Dear Dr. Lukasz,<br>
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 :<br>
<pre wrap="">---------------------------------------------------------------------------
Simple solution is to give some weight to the calculated initial and final
states and do three-step model thing.
---------------------------------------------------------------------------
</pre>
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 .<br>
Thanks,<br>
R.K.Thapa<br>
=======================<br>
Head <br>
Department of Physics <br>
Mizoram University <br>
Tanhril : Aizawl 796 009 <br>
Mizoram , INDIA <br>
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<br>
<a class="moz-txt-link-abbreviated"
href="mailto:r.k.thapa@gmail.com">r.k.thapa@gmail.com</a> <br>
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href="http://kolkata.sancharnet.in/rktt">http://kolkata.sancharnet.in/rktt</a>
<br>
============================ <br>
<br>
Lukasz Plucinski wrote:<br>
<blockquote type="cite"
cite="mid1833.71.142.91.67.1151304766.squirrel@mail.physics.ucdavis.edu">
<pre wrap="">Dear R.K. Thapa,
I am sorry I cannot give you detailed answer, I unfortunately I am very
busy recently. Some comments below.
</pre>
<blockquote type="cite">
<pre wrap="">(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?
</pre>
</blockquote>
<pre wrap=""><!---->
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.
</pre>
<blockquote type="cite">
<pre wrap="">(3) The type of vector potenial (or electric field for excitation)?
(Is this answerable by wien2k code?)
</pre>
</blockquote>
<pre wrap=""><!---->
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
</pre>
</blockquote>
<br>
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