[Wien] Optical properties

[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.okoye at unn.edu.ng


On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha <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>
> >
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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    WIEN2k: http://www.wien2k.at
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