<div dir="ltr">Thank you Prof. Blaha for your response.<div>Regards.</div><div><br></div><div>Chukwuemeka<br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div><i>------------------------------<br>Chukwuemeka M I <b>Okoye</b><br></i></div><i>Department of Physics and Astronomy,<br></i></div><i>University of Nigeria, <br></i></div><i>Nsukka, Enugu State,<br></i></div><i>Nigeria</i><br><div>Telephone: +234 7038766990<br></div><div>E-mail: <a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a><br></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Sep 28, 2022 at 3:02 AM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">> Recall that the material is a half-metal which is metallic in the <br>
> dn-spin channel and semiconducting in the up-spin channel.<br>
> <br>
> When switch 6 is used for the metallic down-spin channel, where is the <br>
> x joint -dn output written? Is this output the intraband contribution?<br>
<br>
The result is in the output file. According to the WIEN2k convention for <br>
the program joint this is called case.outputjountdn<br>
<br>
> <br>
> When switch 4 is subsequently used for the down-spin metallic channel, <br>
> and x joint -dn is executed, where is the output stored or does it <br>
> overwrite the previous result.?<br>
<br>
It overwrites the previous output for switch 6<br>
<br>
> Switch 6 will not be used for the semiconducting up-spin channel, hence <br>
> the plasma frequency(omega_pl(up-spin) will be zero. I do not know if <br>
> this is correct.<br>
<br>
Yes, I think so.<br>
<br>
> The expression for the plasma frequency will have only down-spin <br>
> contribution.<br>
<br>
Yes.<br>
<br>
> <br>
> Sincere regards.<br>
> <br>
> Chukwuemeka Okoye<br>
> <br>
> /------------------------------<br>
> Chukwuemeka M I *Okoye*<br>
> /<br>
> /Department of Physics and Astronomy,<br>
> /<br>
> /University of Nigeria,<br>
> /<br>
> /Nsukka, Enugu State,<br>
> /<br>
> /Nigeria/<br>
> Telephone: +234 7038766990<br>
> E-mail: <a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a> <mailto:<a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a>><br>
> <br>
> <br>
> On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> wrote:<br>
> <br>
> > Dear all,<br>
> > I will appreciate some clarifications on the calculation of optical<br>
> > properties of half metal in which the majority (spin up) channel is<br>
> > semiconducting and metallic in the spin down channel. After<br>
> calculating<br>
> > optic -up(-dn) the following steps were followed. (i) For spin down<br>
> > (metallic) channel: Calculate joint -dn (with switch 6);<br>
> <br>
> Before the next step, look into the case.outputjointup file and write<br>
> down the plasma frequency. It gets overwritten by switch 4.<br>
> <br>
> Calculate joint<br>
> > -dn (with switch 4)<br>
> > *_Question_*:How can the intraband and interband contributions be<br>
> > extracted separately for this metallic spin down channel?<br>
> > (ii) For the semiconducting spin up channel, switch 4 was used to<br>
> > calculate joint -up.<br>
> > _*Question*_: Where are the interband contributions written or<br>
> does the<br>
> > new outcome overwrite the earlier one?<br>
> > (iii) joint-updn_lapw<br>
> > _*Question*_: Is it necessary to use switch 6 in inkram, since we<br>
> have<br>
> > both semiconducting and metallic channels mixed in (iii) above?<br>
> If 1 is<br>
> > used in line 3 of inkram, shall we regard the outcome of x kram as<br>
> > 'sum' of both intraband and interband transitions?<br>
> <br>
> What is "switch 6" in inkram ???<br>
> Use 1 in the 3rd line and the result is the sum of up+dn when you<br>
> provide the proper plama frequency (please checkout the comments how<br>
> one<br>
> calculates the plasmafrequency in spin-pol. calc in the UG (sec. kram).<br>
> <br>
> ><br>
> > Thanks for your kind assistance.<br>
> ><br>
> > Chukwuemeka Okoye<br>
> > /------------------------------<br>
> > Chukwuemeka M I *Okoye*<br>
> > /<br>
> > /Department of Physics and Astronomy,<br>
> > /<br>
> > /University of Nigeria,<br>
> > /<br>
> > /Nsukka, Enugu State,<br>
> > /<br>
> > /Nigeria/<br>
> > Telephone: +234 7038766990<br>
> > E-mail: <a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a> <mailto:<a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a>><br>
> <mailto:<a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a> <mailto:<a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a>>><br>
> ><br>
> > _______________________________________________<br>
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> -- <br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300<br>
> Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> <br>
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<br>
-- <br>
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
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</blockquote></div>