[Wien] Optical properties

[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 called    case.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.okoye at unn.edu.ng <mailto:cmi.okoye at unn.edu.ng>
> 
> 
> On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha <peter.blaha at tuwien.ac.at 
> <mailto:peter.blaha at tuwien.ac.at>> 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.okoye at unn.edu.ng <mailto:cmi.okoye at unn.edu.ng>
>     <mailto:cmi.okoye at unn.edu.ng <mailto:cmi.okoye at 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.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>   
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at