Re: [Wien] Optical properties

2022-09-28 Thread Chukwuemeka Okoye 
Thank you Prof. Blaha for your response.
Regards.

Chukwuemeka


*--Chukwuemeka M I Okoye*

*Department of Physics and Astronomy,*

*University of Nigeria, *

*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng


On Wed, Sep 28, 2022 at 3:02 AM Peter Blaha 
wrote:

> >   Recall that the material is a half-metal which is metallic in the
> > dn-spin channel and semiconducting in the up-spin channel.
> >
> > When switch 6 is used for the metallic down-spin channel, where is the
> > x joint -dn output written? Is this output  the intraband contribution?
>
> The result is in the output file. According to the WIEN2k convention for
> the program joint this is calledcase.outputjountdn
>
> >
> > When switch 4 is subsequently used for the down-spin metallic channel,
> > and x joint -dn is executed, where is the output stored or does it
> > overwrite the previous result.?
>
> It overwrites the previous output for switch 6
>
> > Switch 6 will not be used for the semiconducting up-spin channel, hence
> > the plasma frequency(omega_pl(up-spin) will be zero. I do not know if
> > this is correct.
>
> Yes, I think so.
>
> > The expression for the plasma frequency will have only down-spin
> > contribution.
>
> Yes.
>
> >
> > Sincere regards.
> >
> > Chukwuemeka Okoye
> >
> > /--
> > Chukwuemeka M I *Okoye*
> > /
> > /Department of Physics and Astronomy,
> > /
> > /University of Nigeria,
> > /
> > /Nsukka, Enugu State,
> > /
> > /Nigeria/
> > Telephone: +234 7038766990
> > E-mail: cmi.ok...@unn.edu.ng 
> >
> >
> > On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha  > > wrote:
> >
> >  > Dear all,
> >  > I will appreciate some clarifications on the calculation of
> optical
> >  > properties of half metal in which the majority (spin up) channel
> is
> >  > semiconducting and metallic in the spin down channel. After
> > calculating
> >  > optic -up(-dn) the following steps were followed. (i) For spin
> down
> >  > (metallic) channel: Calculate joint -dn (with switch 6);
> >
> > Before the next step, look into the case.outputjointup file and write
> > down the plasma frequency. It gets overwritten by switch 4.
> >
> > Calculate joint
> >  > -dn (with switch 4)
> >  > *_Question_*:How can the intraband and interband contributions be
> >  > extracted  separately for this metallic spin down channel?
> >  > (ii) For the semiconducting spin up channel, switch 4 was used to
> >  > calculate joint -up.
> >  > _*Question*_: Where are the interband contributions written or
> > does the
> >  > new outcome overwrite the earlier one?
> >  > (iii) joint-updn_lapw
> >  > _*Question*_: Is it necessary to use switch 6 in inkram, since we
> > have
> >  > both semiconducting and metallic channels mixed in (iii) above?
> > If 1 is
> >  > used in line 3 of inkram, shall we regard the outcome of x kram
> as
> >  > 'sum' of both intraband and interband transitions?
> >
> > What is "switch 6" in inkram ???
> > Use 1 in the 3rd line and the result is the sum of up+dn when you
> > provide the proper plama frequency (please checkout the comments how
> > one
> > calculates the plasmafrequency in spin-pol. calc in the UG (sec.
> kram).
> >
> >  >
> >  > Thanks for your kind assistance.
> >  >
> >  > Chukwuemeka Okoye
> >  > /--
> >  > Chukwuemeka M I *Okoye*
> >  > /
> >  > /Department of Physics and Astronomy,
> >  > /
> >  > /University of Nigeria,
> >  > /
> >  > /Nsukka, Enugu State,
> >  > /
> >  > /Nigeria/
> >  > Telephone: +234 7038766990
> >  > E-mail: cmi.ok...@unn.edu.ng 
> > >
> >  >
> >  > ___
> >  > Wien mailing list
> >  > Wien@zeus.theochem.tuwien.ac.at
> > 
> >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> >  > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> > --
> >
>  --
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300
> > Email: peter.bl...@tuwien.ac.at 
> > WIEN2k: http://www.wien2k.at 
> > WWW: http://www.imc.tuwien.ac.at 
> >
>  -
> >

Re: [Wien] Optical properties

2022-09-28 Thread Peter Blaha 
  Recall that the material is a half-metal which is metallic in the 
dn-spin channel and semiconducting in the up-spin channel.


When switch 6 is used for the metallic down-spin channel, where is the  
x joint -dn output written? Is this output  the intraband contribution?


The result is in the output file. According to the WIEN2k convention for 
the program joint this is calledcase.outputjountdn




When switch 4 is subsequently used for the down-spin metallic channel, 
and x joint -dn is executed, where is the output stored or does it 
overwrite the previous result.?


It overwrites the previous output for switch 6

Switch 6 will not be used for the semiconducting up-spin channel, hence 
the plasma frequency(omega_pl(up-spin) will be zero. I do not know if 
this is correct.


Yes, I think so.

The expression for the plasma frequency will have only down-spin 
contribution.


Yes.



Sincere regards.

Chukwuemeka Okoye

/--
Chukwuemeka M I *Okoye*
/
/Department of Physics and Astronomy,
/
/University of Nigeria,
/
/Nsukka, Enugu State,
/
/Nigeria/
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng 


On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha > wrote:


 > Dear all,
 > I will appreciate some clarifications on the calculation of optical
 > properties of half metal in which the majority (spin up) channel is
 > semiconducting and metallic in the spin down channel. After
calculating
 > optic -up(-dn) the following steps were followed. (i) For spin down
 > (metallic) channel: Calculate joint -dn (with switch 6);

Before the next step, look into the case.outputjointup file and write
down the plasma frequency. It gets overwritten by switch 4.

Calculate joint
 > -dn (with switch 4)
 > *_Question_*:How can the intraband and interband contributions be
 > extracted  separately for this metallic spin down channel?
 > (ii) For the semiconducting spin up channel, switch 4 was used to
 > calculate joint -up.
 > _*Question*_: Where are the interband contributions written or
does the
 > new outcome overwrite the earlier one?
 > (iii) joint-updn_lapw
 > _*Question*_: Is it necessary to use switch 6 in inkram, since we
have
 > both semiconducting and metallic channels mixed in (iii) above?
If 1 is
 > used in line 3 of inkram, shall we regard the outcome of x kram  as
 > 'sum' of both intraband and interband transitions?

What is "switch 6" in inkram ???
Use 1 in the 3rd line and the result is the sum of up+dn when you
provide the proper plama frequency (please checkout the comments how
one
calculates the plasmafrequency in spin-pol. calc in the UG (sec. kram).

 >
 > Thanks for your kind assistance.
 >
 > Chukwuemeka Okoye
 > /--
 > Chukwuemeka M I *Okoye*
 > /
 > /Department of Physics and Astronomy,
 > /
 > /University of Nigeria,
 > /
 > /Nsukka, Enugu State,
 > /
 > /Nigeria/
 > Telephone: +234 7038766990
 > E-mail: cmi.ok...@unn.edu.ng 
>
 >
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at

 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

 > SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at    
WIEN2k: http://www.wien2k.at 

WWW: http://www.imc.tuwien.ac.at 
-
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--
Peter Blaha, Inst.f. Materials Chemistry, TU