Re: [Wien] Optical properties

2022-09-27 Thread Chukwuemeka Okoye 
Thanks a lot Prof. Blaha. Some of my concerns were addressed by your
response.

I still need guidance on the following:
 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?

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.?

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

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 
> >
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> > 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.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> Wien mailing list
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>
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Re: [Wien] Optical properties

2022-09-27 Thread Peter Blaha 

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 

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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[Wien] Optical properties

2022-09-27 Thread Chukwuemeka Okoye 
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); 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?

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
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