[Wien] Optical properties
Chukwuemeka Okoye
cmi.okoye at unn.edu.ng
Wed Sep 28 22:10:33 CEST 2022
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.okoye at unn.edu.ng
On Wed, Sep 28, 2022 at 3:02 AM Peter Blaha <peter.blaha at tuwien.ac.at>
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 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
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